[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone

C22H21ClFN5O — CID 121031770

IUPAC[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESCc1cc(Nc2ccccc2)nc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)n1
InChIInChI=1S/C22H21ClFN5O/c1-15-13-20(26-17-5-3-2-4-6-17)27-22(25-15)29-11-9-28(10-12-29)21(30)18-8-7-16(24)14-19(18)23/h2-8,13-14H,9-12H2,1H3,(H,25,26,27)
InChIKeyUEVUMPSMQNTEFX-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.28
Rot. Bonds4

About [4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone

[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 121031770) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is [4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
PubChem CID121031770
Molecular FormulaC22H21ClFN5O
Molecular Weight425.90 g/mol
Exact Mass425.14
IUPAC Name[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESCc1cc(Nc2ccccc2)nc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)n1
InChIInChI=1S/C22H21ClFN5O/c1-15-13-20(26-17-5-3-2-4-6-17)27-22(25-15)29-11-9-28(10-12-29)21(30)18-8-7-16(24)14-19(18)23/h2-8,13-14H,9-12H2,1H3,(H,25,26,27)
InChIKeyUEVUMPSMQNTEFX-UHFFFAOYSA-N
XLogP4.28
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 121031867
(2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031840
4-(4-anilino-6-methylpyrimidin-2-yl)-N-phenylpiperazine-1-carboxamide
CID 22585325
2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-phenylpyrimidin-4-amine
CID 53093477
[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-cyclohexylmethanone
CID 27477450
(E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031758
N-(4-fluorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide
CID 22585337
1-[4-[4-(3,4-dichloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915095
[4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112923817
(2,4-dimethoxyphenyl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477666
1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 121031763
(2-chloro-4-nitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031743

Frequently Asked Questions

What is the IUPAC name of [4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The IUPAC name of [4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone (CID 121031770) is [4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone is Cc1cc(Nc2ccccc2)nc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)n1.
What is the InChIKey of [4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The InChIKey is UEVUMPSMQNTEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O/c1-15-13-20(26-17-5-3-2-4-6-17)27-22(25-15)29-11-9-28(10-12-29)21(30)18-8-7-16(24)14-19(18)23/h2-8,13-14H,9-12H2,1H3,(H,25,26,27).
What are the key properties of [4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 425.90 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 121031770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).