N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

C21H21ClFN5 — CID 112922275

IUPACN-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2ccc(F)c(Cl)c2)nc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C21H21ClFN5/c1-15-13-20(25-16-7-8-19(23)18(22)14-16)26-21(24-15)28-11-9-27(10-12-28)17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3,(H,24,25,26)
InChIKeyYTLLWFXGQKIPHU-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.65
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 112922275) has the molecular formula C21H21ClFN5 and a molecular weight of 397.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID112922275
Molecular FormulaC21H21ClFN5
Molecular Weight397.89 g/mol
Exact Mass397.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2ccc(F)c(Cl)c2)nc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C21H21ClFN5/c1-15-13-20(25-16-7-8-19(23)18(22)14-16)26-21(24-15)28-11-9-27(10-12-28)17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3,(H,24,25,26)
InChIKeyYTLLWFXGQKIPHU-UHFFFAOYSA-N
XLogP4.65
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-(4-phenylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 112922264
N-(4-fluorophenyl)-6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112923504
N-(3-chloro-4-methylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910263
6-methyl-N-(2-methylphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112922247
1-[4-[4-(3,4-dichloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915095
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
N-(3-chloro-4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896431
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-methyl-N-(2-methylphenyl)pyrimidin-4-amine
CID 112923632
N-(3,5-dimethylphenyl)-6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112923497
N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
CID 112923719
[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 121031770
N-(3-fluorophenyl)-6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112924064

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (CID 112922275) is N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is Cc1cc(Nc2ccc(F)c(Cl)c2)nc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is YTLLWFXGQKIPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5/c1-15-13-20(25-16-7-8-19(23)18(22)14-16)26-21(24-15)28-11-9-27(10-12-28)17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3,(H,24,25,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 397.89 g/mol, XLogP of 4.65, 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-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 112922275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).