ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate

C15H16ClN3O3 — CID 78358134

IUPACethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncnc(NCc2ccc(OC)cc2)c1Cl
InChIInChI=1S/C15H16ClN3O3/c1-3-22-15(20)13-12(16)14(19-9-18-13)17-8-10-4-6-11(21-2)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,17,18,19)
InChIKeyIEFVLQJNSPWVFU-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.93
Rot. Bonds6

About ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate

ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate (PubChem CID 78358134) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
PubChem CID78358134
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Nameethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncnc(NCc2ccc(OC)cc2)c1Cl
InChIInChI=1S/C15H16ClN3O3/c1-3-22-15(20)13-12(16)14(19-9-18-13)17-8-10-4-6-11(21-2)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,17,18,19)
InChIKeyIEFVLQJNSPWVFU-UHFFFAOYSA-N
XLogP2.93
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 118002770
ethyl 4-chloro-5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2-methylpyridine-3-carboxylate
CID 143804667
ethane;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 143010924
ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
CID 178100051
N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 134445929
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 118129224
3-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 62710099
ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate
CID 71499745
ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340157
N'-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19142591

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate (CID 78358134) is ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate is CCOC(=O)c1ncnc(NCc2ccc(OC)cc2)c1Cl.
What is the InChIKey of ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate?
The InChIKey is IEFVLQJNSPWVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-3-22-15(20)13-12(16)14(19-9-18-13)17-8-10-4-6-11(21-2)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate?
ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate has a molecular weight of 321.76 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 78358134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).