4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide

C17H16ClN5O — CID 69427200

IUPAC4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(N)nc1-c1c[nH]c(C(=O)NCc2cccc(Cl)c2)c1
InChIInChI=1S/C17H16ClN5O/c1-10-7-22-17(19)23-15(10)12-6-14(20-9-12)16(24)21-8-11-3-2-4-13(18)5-11/h2-7,9,20H,8H2,1H3,(H,21,24)(H2,19,22,23)
InChIKeyHUHNLJXYHXLRIL-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.95
Rot. Bonds4

About 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide

4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 69427200) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID69427200
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(N)nc1-c1c[nH]c(C(=O)NCc2cccc(Cl)c2)c1
InChIInChI=1S/C17H16ClN5O/c1-10-7-22-17(19)23-15(10)12-6-14(20-9-12)16(24)21-8-11-3-2-4-13(18)5-11/h2-7,9,20H,8H2,1H3,(H,21,24)(H2,19,22,23)
InChIKeyHUHNLJXYHXLRIL-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide (CID 69427200) is 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide is Cc1cnc(N)nc1-c1c[nH]c(C(=O)NCc2cccc(Cl)c2)c1.
What is the InChIKey of 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is HUHNLJXYHXLRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-10-7-22-17(19)23-15(10)12-6-14(20-9-12)16(24)21-8-11-3-2-4-13(18)5-11/h2-7,9,20H,8H2,1H3,(H,21,24)(H2,19,22,23).
What are the key properties of 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide?
4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 341.80 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 69427200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).