2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide

C21H16ClN5O — CID 175261561

IUPAC2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide
SMILESNC(=O)c1ccccc1-c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN5O/c22-13-7-5-12(6-8-13)19-16(14-3-1-2-4-15(14)20(23)28)11-18(26-19)17-9-10-25-21(24)27-17/h1-11,26H,(H2,23,28)(H2,24,25,27)
InChIKeyNSQPBQJOIAJJOO-UHFFFAOYSA-N
MW389.85 g/mol
LogP4.14
Rot. Bonds4

About 2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide

2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide (PubChem CID 175261561) has the molecular formula C21H16ClN5O and a molecular weight of 389.85 g/mol. Its IUPAC name is 2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide.

Molecular Properties

Compound Name2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide
PubChem CID175261561
Molecular FormulaC21H16ClN5O
Molecular Weight389.85 g/mol
Exact Mass389.10
IUPAC Name2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide
SMILESNC(=O)c1ccccc1-c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN5O/c22-13-7-5-12(6-8-13)19-16(14-3-1-2-4-15(14)20(23)28)11-18(26-19)17-9-10-25-21(24)27-17/h1-11,26H,(H2,23,28)(H2,24,25,27)
InChIKeyNSQPBQJOIAJJOO-UHFFFAOYSA-N
XLogP4.14
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide?
The IUPAC name of 2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide (CID 175261561) is 2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide.
What is the SMILES notation for 2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide?
The canonical SMILES for 2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide is NC(=O)c1ccccc1-c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide?
The InChIKey is NSQPBQJOIAJJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O/c22-13-7-5-12(6-8-13)19-16(14-3-1-2-4-15(14)20(23)28)11-18(26-19)17-9-10-25-21(24)27-17/h1-11,26H,(H2,23,28)(H2,24,25,27).
What are the key properties of 2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide?
2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide has a molecular weight of 389.85 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide is sourced from PubChem (CID 175261561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).