(2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile

C48H43Cl4N14O5P — CID 161027254

IUPAC(2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)cc1.COC(=O)c1ncccn1.Clc1ncccn1.N#Cc1ncccn1.Nc1ccc(Cl)cc1C(=O)c1ncccn1.O=C(c1ncccn1)c1cc(Cl)ccc1NP
InChIInChI=1S/C11H9ClN3OP.C11H8ClN3O.C11H14ClNO.C6H6N2O2.C5H3N3.C4H3ClN2/c12-7-2-3-9(15-17)8(6-7)10(16)11-13-4-1-5-14-11;12-7-2-3-9(13)8(6-7)10(16)11-14-4-1-5-15-11;1-11(2,3)10(14)13-9-6-4-8(12)5-7-9;1-10-6(9)5-7-3-2-4-8-5;6-4-5-7-2-1-3-8-5;5-4-6-2-1-3-7-4/h1-6,15H,17H2;1-6H,13H2;4-7H,1-3H3,(H,13,14);2-4H,1H3;1-3H;1-3H
InChIKeyTZDOCGOHYWVVRT-UHFFFAOYSA-N
MW1068.75 g/mol
LogP9.57
Rot. Bonds7

About (2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile

(2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile (PubChem CID 161027254) has the molecular formula C48H43Cl4N14O5P and a molecular weight of 1068.75 g/mol. Its IUPAC name is (2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name(2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile
PubChem CID161027254
Molecular FormulaC48H43Cl4N14O5P
Molecular Weight1068.75 g/mol
Exact Mass1066.20
IUPAC Name(2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)cc1.COC(=O)c1ncccn1.Clc1ncccn1.N#Cc1ncccn1.Nc1ccc(Cl)cc1C(=O)c1ncccn1.O=C(c1ncccn1)c1cc(Cl)ccc1NP
InChIInChI=1S/C11H9ClN3OP.C11H8ClN3O.C11H14ClNO.C6H6N2O2.C5H3N3.C4H3ClN2/c12-7-2-3-9(15-17)8(6-7)10(16)11-13-4-1-5-14-11;12-7-2-3-9(13)8(6-7)10(16)11-14-4-1-5-15-11;1-11(2,3)10(14)13-9-6-4-8(12)5-7-9;1-10-6(9)5-7-3-2-4-8-5;6-4-5-7-2-1-3-8-5;5-4-6-2-1-3-7-4/h1-6,15H,17H2;1-6H,13H2;4-7H,1-3H3,(H,13,14);2-4H,1H3;1-3H;1-3H
InChIKeyTZDOCGOHYWVVRT-UHFFFAOYSA-N
XLogP9.57
TPSA280.28 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.75
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile?
The IUPAC name of (2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile (CID 161027254) is (2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile.
What is the SMILES notation for (2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile?
The canonical SMILES for (2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile is CC(C)(C)C(=O)Nc1ccc(Cl)cc1.COC(=O)c1ncccn1.Clc1ncccn1.N#Cc1ncccn1.Nc1ccc(Cl)cc1C(=O)c1ncccn1.O=C(c1ncccn1)c1cc(Cl)ccc1NP.
What is the InChIKey of (2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile?
The InChIKey is TZDOCGOHYWVVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN3OP.C11H8ClN3O.C11H14ClNO.C6H6N2O2.C5H3N3.C4H3ClN2/c12-7-2-3-9(15-17)8(6-7)10(16)11-13-4-1-5-14-11;12-7-2-3-9(13)8(6-7)10(16)11-14-4-1-5-15-11;1-11(2,3)10(14)13-9-6-4-8(12)5-7-9;1-10-6(9)5-7-3-2-4-8-5;6-4-5-7-2-1-3-8-5;5-4-6-2-1-3-7-4/h1-6,15H,17H2;1-6H,13H2;4-7H,1-3H3,(H,13,14);2-4H,1H3;1-3H;1-3H.
What are the key properties of (2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile?
(2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile has a molecular weight of 1068.75 g/mol, XLogP of 9.57, 7 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-chlorophenyl)-pyrimidin-2-ylmethanone;N-(4-chlorophenyl)-2,2-dimethylpropanamide;[5-chloro-2-(phosphanylamino)phenyl]-pyrimidin-2-ylmethanone;2-chloropyrimidine;methyl pyrimidine-2-carboxylate;pyrimidine-2-carbonitrile is sourced from PubChem (CID 161027254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).