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

C20H19ClN6O — CID 109262201

IUPAC[2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cnc(Nc2cccc(Cl)c2)nc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H19ClN6O/c21-16-4-3-5-17(12-16)25-20-23-13-15(14-24-20)19(28)27-10-8-26(9-11-27)18-6-1-2-7-22-18/h1-7,12-14H,8-11H2,(H,23,24,25)
InChIKeyNCIZYGUZRKNZAN-UHFFFAOYSA-N
MW394.87 g/mol
LogP3.23
Rot. Bonds4

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

[2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 109262201) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is [2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID109262201
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name[2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cnc(Nc2cccc(Cl)c2)nc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H19ClN6O/c21-16-4-3-5-17(12-16)25-20-23-13-15(14-24-20)19(28)27-10-8-26(9-11-27)18-6-1-2-7-22-18/h1-7,12-14H,8-11H2,(H,23,24,25)
InChIKeyNCIZYGUZRKNZAN-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

[2-(3-chloroanilino)pyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109310598
1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254682
4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254388
[2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109261603
(2-anilinopyrimidin-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 74233329
2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004774
N-(3-chlorophenyl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 44760722
N-(3-chlorophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109286633
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
(3-bromo-5-chlorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110414643
3-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55572311
[2-[2-(dimethylamino)ethylamino]pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109252908

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 109262201) is [2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1cnc(Nc2cccc(Cl)c2)nc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is NCIZYGUZRKNZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O/c21-16-4-3-5-17(12-16)25-20-23-13-15(14-24-20)19(28)27-10-8-26(9-11-27)18-6-1-2-7-22-18/h1-7,12-14H,8-11H2,(H,23,24,25).
What are the key properties of [2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-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 [2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 109262201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).