5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide

C17H16ClN5O — CID 66571138

IUPAC5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide
SMILESCNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1C
InChIInChI=1S/C17H16ClN5O/c1-9-3-4-10(18)7-11(9)15-12(16(24)20-2)8-14(22-15)13-5-6-21-17(19)23-13/h3-8,22H,1-2H3,(H,20,24)(H2,19,21,23)
InChIKeyBFOWVKRAGHVYJA-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.04
Rot. Bonds3

About 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide

5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide (PubChem CID 66571138) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide
PubChem CID66571138
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide
SMILESCNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1C
InChIInChI=1S/C17H16ClN5O/c1-9-3-4-10(18)7-11(9)15-12(16(24)20-2)8-14(22-15)13-5-6-21-17(19)23-13/h3-8,22H,1-2H3,(H,20,24)(H2,19,21,23)
InChIKeyBFOWVKRAGHVYJA-UHFFFAOYSA-N
XLogP3.04
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide (CID 66571138) is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide is CNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1C.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is BFOWVKRAGHVYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-9-3-4-10(18)7-11(9)15-12(16(24)20-2)8-14(22-15)13-5-6-21-17(19)23-13/h3-8,22H,1-2H3,(H,20,24)(H2,19,21,23).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide?
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 341.80 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 66571138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).