[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone

C24H27N5O — CID 53047653

IUPAC[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4ccc(C)cc4)CC3)n2)cc1
InChIInChI=1S/C24H27N5O/c1-17-4-8-20(9-5-17)23(30)29-14-12-28(13-15-29)22-16-19(3)25-24(27-22)26-21-10-6-18(2)7-11-21/h4-11,16H,12-15H2,1-3H3,(H,25,26,27)
InChIKeyPJKMLEFONBIWQV-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.11
Rot. Bonds4

About [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone

[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 53047653) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID53047653
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4ccc(C)cc4)CC3)n2)cc1
InChIInChI=1S/C24H27N5O/c1-17-4-8-20(9-5-17)23(30)29-14-12-28(13-15-29)22-16-19(3)25-24(27-22)26-21-10-6-18(2)7-11-21/h4-11,16H,12-15H2,1-3H3,(H,25,26,27)
InChIKeyPJKMLEFONBIWQV-UHFFFAOYSA-N
XLogP4.11
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122348394
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 122348444
(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047662
(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121090329
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
(2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348487
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122348469
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 122348391
N-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53047710
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122348463

Frequently Asked Questions

What is the IUPAC name of [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 53047653) is [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4ccc(C)cc4)CC3)n2)cc1.
What is the InChIKey of [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is PJKMLEFONBIWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-17-4-8-20(9-5-17)23(30)29-14-12-28(13-15-29)22-16-19(3)25-24(27-22)26-21-10-6-18(2)7-11-21/h4-11,16H,12-15H2,1-3H3,(H,25,26,27).
What are the key properties of [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 401.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 53047653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).