5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate

C13H11ClN3O2- — CID 2325047

IUPAC5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate
SMILESO=C([O-])c1nc(NCCc2ccccc2)ncc1Cl
InChIInChI=1S/C13H12ClN3O2/c14-10-8-16-13(17-11(10)12(18)19)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,19)(H,15,16,17)/p-1
InChIKeyIENXQMOXRHNNNW-UHFFFAOYSA-M
MW276.70 g/mol
LogP1.15
Rot. Bonds5

About 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate

5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate (PubChem CID 2325047) has the molecular formula C13H11ClN3O2- and a molecular weight of 276.70 g/mol. Its IUPAC name is 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Name5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate
PubChem CID2325047
Molecular FormulaC13H11ClN3O2-
Molecular Weight276.70 g/mol
Exact Mass276.05
IUPAC Name5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate
SMILESO=C([O-])c1nc(NCCc2ccccc2)ncc1Cl
InChIInChI=1S/C13H12ClN3O2/c14-10-8-16-13(17-11(10)12(18)19)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,19)(H,15,16,17)/p-1
InChIKeyIENXQMOXRHNNNW-UHFFFAOYSA-M
XLogP1.15
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[5-chloro-2-(2-phenylethylamino)pyrimidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)cyclobutane-1-carboxylate
CID 155967957
5-fluoro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 83712714
N-(2-phenylethyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259381
N-(3,4-dichlorophenyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259606
3-(2-phenylethylcarbamoyl)pyrazine-2-carboxylate
CID 6974189
N-(4-chlorophenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307802
5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631295
2-(2-phenylethylamino)-N-propylpyrimidine-5-carboxamide
CID 109246506
N-(3-chloro-2-methylphenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307803
5-chloro-N-(3-phenylpropyl)pyrimidin-2-amine
CID 79557504
N-methyl-N-phenyl-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259539
(7R)-7-(2-chlorophenyl)-2-(2-phenylethylamino)-7,8-dihydro-6H-quinazolin-5-one
CID 7342667

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate?
The IUPAC name of 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate (CID 2325047) is 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate?
The canonical SMILES for 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate is O=C([O-])c1nc(NCCc2ccccc2)ncc1Cl.
What is the InChIKey of 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate?
The InChIKey is IENXQMOXRHNNNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12ClN3O2/c14-10-8-16-13(17-11(10)12(18)19)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,19)(H,15,16,17)/p-1.
What are the key properties of 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate?
5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate has a molecular weight of 276.70 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 2325047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).