2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid

C18H16ClN3O3 — CID 166369066

IUPAC2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid
SMILESCc1cc(C)n2ccc(C(=O)NC(C(=O)O)c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C18H16ClN3O3/c1-10-9-11(2)22-8-7-14(16(22)20-10)17(23)21-15(18(24)25)12-3-5-13(19)6-4-12/h3-9,15H,1-2H3,(H,21,23)(H,24,25)
InChIKeyWDQXXTHOJCCZJI-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.16
Rot. Bonds4

About 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid

2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid (PubChem CID 166369066) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid
PubChem CID166369066
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid
SMILESCc1cc(C)n2ccc(C(=O)NC(C(=O)O)c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C18H16ClN3O3/c1-10-9-11(2)22-8-7-14(16(22)20-10)17(23)21-15(18(24)25)12-3-5-13(19)6-4-12/h3-9,15H,1-2H3,(H,21,23)(H,24,25)
InChIKeyWDQXXTHOJCCZJI-UHFFFAOYSA-N
XLogP3.16
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethyl-N-[(1R)-1-naphthalen-2-ylethyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121318214
N-[2-(2-chlorophenyl)propan-2-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121329941
(2S)-2-[(5-chloro-2-methylbenzoyl)amino]-2-phenylacetic acid
CID 104896991
2,4-dimethyl-N-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121318306
3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid
CID 146431982
2,4-dimethyl-N-(9-oxofluoren-2-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 146432447
N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 146185741
2,4-dimethyl-N-(3-oxaspiro[5.5]undecan-9-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330373
N-(1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330122
N-(2-methoxycyclohexyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330118
(2R)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-2-phenylacetic acid
CID 62828688
2,4-dimethyl-N-[1-[2-methyl-5-(1,3-thiazol-4-yl)phenyl]propan-2-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 146409082

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid (CID 166369066) is 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid is Cc1cc(C)n2ccc(C(=O)NC(C(=O)O)c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid?
The InChIKey is WDQXXTHOJCCZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-10-9-11(2)22-8-7-14(16(22)20-10)17(23)21-15(18(24)25)12-3-5-13(19)6-4-12/h3-9,15H,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid?
2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid has a molecular weight of 357.80 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]acetic acid is sourced from PubChem (CID 166369066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).