(2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

C25H29N5O — CID 122348584

IUPAC(2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)c4cc(C)ccc4C)CC3)nc(C)n2)cc1
InChIInChI=1S/C25H29N5O/c1-17-6-9-21(10-7-17)28-23-16-24(27-20(4)26-23)29-11-13-30(14-12-29)25(31)22-15-18(2)5-8-19(22)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
InChIKeyVKVKTFCHDXOXRO-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.42
Rot. Bonds4

About (2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

(2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122348584) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122348584
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name(2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)c4cc(C)ccc4C)CC3)nc(C)n2)cc1
InChIInChI=1S/C25H29N5O/c1-17-6-9-21(10-7-17)28-23-16-24(27-20(4)26-23)29-11-13-30(14-12-29)25(31)22-15-18(2)5-8-19(22)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
InChIKeyVKVKTFCHDXOXRO-UHFFFAOYSA-N
XLogP4.42
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50748493
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348603
(2,5-dimethylphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699516
(2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70702820
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 46267925
furan-2-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 46267932
1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748323
3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one
CID 20896350
(2,5-dimethylphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699268
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-6-ylmethanone
CID 122348779
3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748360
2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348649

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122348584) is (2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccc(Nc2cc(N3CCN(C(=O)c4cc(C)ccc4C)CC3)nc(C)n2)cc1.
What is the InChIKey of (2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is VKVKTFCHDXOXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-17-6-9-21(10-7-17)28-23-16-24(27-20(4)26-23)29-11-13-30(14-12-29)25(31)22-15-18(2)5-8-19(22)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28).
What are the key properties of (2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 415.54 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122348584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).