2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide

C17H16ClN5O — CID 66571316

IUPAC2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
SMILESCNc1nccc(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)[nH]2)n1
InChIInChI=1S/C17H16ClN5O/c1-9-3-4-10(18)7-11(9)15-12(16(19)24)8-14(22-15)13-5-6-21-17(20-2)23-13/h3-8,22H,1-2H3,(H2,19,24)(H,20,21,23)
InChIKeyBGPKIRZIIRONDF-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.24
Rot. Bonds4

About 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide

2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide (PubChem CID 66571316) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
PubChem CID66571316
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
SMILESCNc1nccc(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)[nH]2)n1
InChIInChI=1S/C17H16ClN5O/c1-9-3-4-10(18)7-11(9)15-12(16(19)24)8-14(22-15)13-5-6-21-17(20-2)23-13/h3-8,22H,1-2H3,(H2,19,24)(H,20,21,23)
InChIKeyBGPKIRZIIRONDF-UHFFFAOYSA-N
XLogP3.24
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide (CID 66571316) is 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide is CNc1nccc(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)[nH]2)n1.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The InChIKey is BGPKIRZIIRONDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-9-3-4-10(18)7-11(9)15-12(16(19)24)8-14(22-15)13-5-6-21-17(20-2)23-13/h3-8,22H,1-2H3,(H2,19,24)(H,20,21,23).
What are the key properties of 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 341.80 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 66571316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).