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

C24H22ClN5O2 — CID 118712812

IUPAC2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
SMILESCOc1ccc(CNc2nccc(-c3cc(C(N)=O)c(-c4cc(Cl)ccc4C)[nH]3)n2)cc1
InChIInChI=1S/C24H22ClN5O2/c1-14-3-6-16(25)11-18(14)22-19(23(26)31)12-21(29-22)20-9-10-27-24(30-20)28-13-15-4-7-17(32-2)8-5-15/h3-12,29H,13H2,1-2H3,(H2,26,31)(H,27,28,30)
InChIKeyMFHGBONQYSNHIV-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.82
Rot. Bonds7

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

2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide (PubChem CID 118712812) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
PubChem CID118712812
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
SMILESCOc1ccc(CNc2nccc(-c3cc(C(N)=O)c(-c4cc(Cl)ccc4C)[nH]3)n2)cc1
InChIInChI=1S/C24H22ClN5O2/c1-14-3-6-16(25)11-18(14)22-19(23(26)31)12-21(29-22)20-9-10-27-24(30-20)28-13-15-4-7-17(32-2)8-5-15/h3-12,29H,13H2,1-2H3,(H2,26,31)(H,27,28,30)
InChIKeyMFHGBONQYSNHIV-UHFFFAOYSA-N
XLogP4.82
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide (CID 118712812) is 2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide is COc1ccc(CNc2nccc(-c3cc(C(N)=O)c(-c4cc(Cl)ccc4C)[nH]3)n2)cc1.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The InChIKey is MFHGBONQYSNHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-14-3-6-16(25)11-18(14)22-19(23(26)31)12-21(29-22)20-9-10-27-24(30-20)28-13-15-4-7-17(32-2)8-5-15/h3-12,29H,13H2,1-2H3,(H2,26,31)(H,27,28,30).
What are the key properties of 2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 447.93 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 118712812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).