ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane

C74H66ClN9O8 — CID 157435207

IUPACethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane
SMILESC.CCOC(=O)c1cnc(CC2c3ccccc3-c3ccccc32)nc1.CCOC(=O)c1cnc(Cl)nc1.NC1c2ccccc2-c2ccccc21.NO.O=C(NO)c1cnc(CC2c3ccccc3-c3ccccc32)nc1.O=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H18N2O2.C19H15N3O2.C13H11N.C13H8O.C7H7ClN2O2.CH4.H3NO/c1-2-25-21(24)14-12-22-20(23-13-14)11-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19;23-19(22-24)12-10-20-18(21-11-12)9-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17;2*14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;1-2-12-6(11)5-3-9-7(8)10-4-5;;1-2/h3-10,12-13,19H,2,11H2,1H3;1-8,10-11,17,24H,9H2,(H,22,23);1-8,13H,14H2;1-8H;3-4H,2H2,1H3;1H4;2H,1H2
InChIKeyBRAAGDYDIGRWCC-UHFFFAOYSA-N
MW1244.85 g/mol
LogP13.85
Rot. Bonds9

About ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane

ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane (PubChem CID 157435207) has the molecular formula C74H66ClN9O8 and a molecular weight of 1244.85 g/mol. Its IUPAC name is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane.

Molecular Properties

Compound Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane
PubChem CID157435207
Molecular FormulaC74H66ClN9O8
Molecular Weight1244.85 g/mol
Exact Mass1243.47
IUPAC Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane
SMILESC.CCOC(=O)c1cnc(CC2c3ccccc3-c3ccccc32)nc1.CCOC(=O)c1cnc(Cl)nc1.NC1c2ccccc2-c2ccccc21.NO.O=C(NO)c1cnc(CC2c3ccccc3-c3ccccc32)nc1.O=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H18N2O2.C19H15N3O2.C13H11N.C13H8O.C7H7ClN2O2.CH4.H3NO/c1-2-25-21(24)14-12-22-20(23-13-14)11-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19;23-19(22-24)12-10-20-18(21-11-12)9-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17;2*14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;1-2-12-6(11)5-3-9-7(8)10-4-5;;1-2/h3-10,12-13,19H,2,11H2,1H3;1-8,10-11,17,24H,9H2,(H,22,23);1-8,13H,14H2;1-8H;3-4H,2H2,1H3;1H4;2H,1H2
InChIKeyBRAAGDYDIGRWCC-UHFFFAOYSA-N
XLogP13.85
TPSA268.61 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.85
LogP ≤ 513.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate
CID 157435209
ethyl 2-(9H-fluoren-9-ylamino)pyrimidine-5-carboxylate
CID 67679226
ethyl 2-methylpyrimidine-5-carboxylate;ethyl 2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)pyrimidine-5-carboxylate;N-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)pyrimidine-5-carboxamide;sulfur dioxide;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-amine
CID 159182904
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride
CID 158541933
ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride
CID 158844237
ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate
CID 174521887
ethyl 2-[(S)-chloro-[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoate
CID 7053635
ethyl 2-[(1-phenylcyclopropyl)methyl]pyrimidine-5-carboxylate
CID 159864160
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
ethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate
CID 31536134
ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate
CID 23258988
ethane;ethyl 4-chloro-2-(2-hydroxyphenyl)pyrimidine-5-carboxylate
CID 142985875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane?
The IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane (CID 157435207) is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane.
What is the SMILES notation for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane?
The canonical SMILES for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane is C.CCOC(=O)c1cnc(CC2c3ccccc3-c3ccccc32)nc1.CCOC(=O)c1cnc(Cl)nc1.NC1c2ccccc2-c2ccccc21.NO.O=C(NO)c1cnc(CC2c3ccccc3-c3ccccc32)nc1.O=C1c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane?
The InChIKey is BRAAGDYDIGRWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2.C19H15N3O2.C13H11N.C13H8O.C7H7ClN2O2.CH4.H3NO/c1-2-25-21(24)14-12-22-20(23-13-14)11-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19;23-19(22-24)12-10-20-18(21-11-12)9-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17;2*14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;1-2-12-6(11)5-3-9-7(8)10-4-5;;1-2/h3-10,12-13,19H,2,11H2,1H3;1-8,10-11,17,24H,9H2,(H,22,23);1-8,13H,14H2;1-8H;3-4H,2H2,1H3;1H4;2H,1H2.
What are the key properties of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane?
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane has a molecular weight of 1244.85 g/mol, XLogP of 13.85, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-(9H-fluoren-9-ylmethyl)pyrimidine-5-carboxylate;9H-fluoren-9-amine;fluoren-9-one;2-(9H-fluoren-9-ylmethyl)-N-hydroxypyrimidine-5-carboxamide;hydroxylamine;methane is sourced from PubChem (CID 157435207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).