[5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C20H19ClN6O — CID 109238703

IUPAC[5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cncc(Nc2ccc(Cl)cc2)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H19ClN6O/c21-16-2-4-17(5-3-16)25-18-12-15(13-22-14-18)19(28)26-8-10-27(11-9-26)20-23-6-1-7-24-20/h1-7,12-14,25H,8-11H2
InChIKeySOCMXZHFMXASGT-UHFFFAOYSA-N
MW394.87 g/mol
LogP3.23
Rot. Bonds4

About [5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 109238703) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is [5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID109238703
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name[5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cncc(Nc2ccc(Cl)cc2)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H19ClN6O/c21-16-2-4-17(5-3-16)25-18-12-15(13-22-14-18)19(28)26-8-10-27(11-9-26)20-23-6-1-7-24-20/h1-7,12-14,25H,8-11H2
InChIKeySOCMXZHFMXASGT-UHFFFAOYSA-N
XLogP3.23
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3,4-difluoroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109238713
1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231098
3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109238710
[5-(4-fluoroanilino)-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109238615
[5-[(5-methyl-1,2-oxazol-3-yl)amino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109238714
[5-(butan-2-ylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109225372
[5-(1-phenylethylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109232912
(4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone
CID 109230198
[5-(3,4-dichloroanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230218
(5-anilino-3-pyridinyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109237604
4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230809
[5-(3,4-dichloroanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226426

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 109238703) is [5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1cncc(Nc2ccc(Cl)cc2)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is SOCMXZHFMXASGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O/c21-16-2-4-17(5-3-16)25-18-12-15(13-22-14-18)19(28)26-8-10-27(11-9-26)20-23-6-1-7-24-20/h1-7,12-14,25H,8-11H2.
What are the key properties of [5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 394.87 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 109238703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).