1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide

C17H16ClN5O — CID 90034304

IUPAC1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide
SMILESCNc1cc(-c2cc(C(N)=O)n(-c3cc(Cl)ccc3C)c2)ncn1
InChIInChI=1S/C17H16ClN5O/c1-10-3-4-12(18)6-14(10)23-8-11(5-15(23)17(19)24)13-7-16(20-2)22-9-21-13/h3-9H,1-2H3,(H2,19,24)(H,20,21,22)
InChIKeyRPUKSLQLGFJALK-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.04
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide

1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide (PubChem CID 90034304) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide
PubChem CID90034304
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide
SMILESCNc1cc(-c2cc(C(N)=O)n(-c3cc(Cl)ccc3C)c2)ncn1
InChIInChI=1S/C17H16ClN5O/c1-10-3-4-12(18)6-14(10)23-8-11(5-15(23)17(19)24)13-7-16(20-2)22-9-21-13/h3-9H,1-2H3,(H2,19,24)(H,20,21,22)
InChIKeyRPUKSLQLGFJALK-UHFFFAOYSA-N
XLogP3.04
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide (CID 90034304) is 1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide is CNc1cc(-c2cc(C(N)=O)n(-c3cc(Cl)ccc3C)c2)ncn1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide?
The InChIKey is RPUKSLQLGFJALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-10-3-4-12(18)6-14(10)23-8-11(5-15(23)17(19)24)13-7-16(20-2)22-9-21-13/h3-9H,1-2H3,(H2,19,24)(H,20,21,22).
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide?
1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide has a molecular weight of 341.80 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 90034304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).