N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine

C21H22ClN5 — CID 112896430

IUPACN-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
SMILESCc1ccc(Nc2nccc(N3CCN(c4ccccc4)CC3)n2)cc1Cl
InChIInChI=1S/C21H22ClN5/c1-16-7-8-17(15-19(16)22)24-21-23-10-9-20(25-21)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3,(H,23,24,25)
InChIKeyAPSRZUVXLZZQFY-UHFFFAOYSA-N
MW379.90 g/mol
LogP4.51
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine

N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 112896430) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID112896430
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC NameN-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
SMILESCc1ccc(Nc2nccc(N3CCN(c4ccccc4)CC3)n2)cc1Cl
InChIInChI=1S/C21H22ClN5/c1-16-7-8-17(15-19(16)22)24-21-23-10-9-20(25-21)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3,(H,23,24,25)
InChIKeyAPSRZUVXLZZQFY-UHFFFAOYSA-N
XLogP4.51
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896431
N-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896423
N-(3-chlorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112898122
N-(3,4-dichlorophenyl)-4-morpholin-4-ylpyrimidin-2-amine
CID 112886522
N-(3-chloro-4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888005
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936313
N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112901714
N-(3-chloro-4-fluorophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884544
4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
CID 656967
4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
CID 112898145
2-(3-chloro-4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313532
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine (CID 112896430) is N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine is Cc1ccc(Nc2nccc(N3CCN(c4ccccc4)CC3)n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is APSRZUVXLZZQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c1-16-7-8-17(15-19(16)22)24-21-23-10-9-20(25-21)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3,(H,23,24,25).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine?
N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 379.90 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 112896430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).