1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one

C25H29N5O2 — CID 122348587

IUPAC1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)nc(C)n2)cc1
InChIInChI=1S/C25H29N5O2/c1-18-9-11-21(12-10-18)28-23-17-24(27-20(3)26-23)29-13-15-30(16-14-29)25(31)19(2)32-22-7-5-4-6-8-22/h4-12,17,19H,13-16H2,1-3H3,(H,26,27,28)
InChIKeyZCTPYMZXYZQUIR-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.95
Rot. Bonds6

About 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one

1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one (PubChem CID 122348587) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
PubChem CID122348587
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)nc(C)n2)cc1
InChIInChI=1S/C25H29N5O2/c1-18-9-11-21(12-10-18)28-23-17-24(27-20(3)26-23)29-13-15-30(16-14-29)25(31)19(2)32-22-7-5-4-6-8-22/h4-12,17,19H,13-16H2,1-3H3,(H,26,27,28)
InChIKeyZCTPYMZXYZQUIR-UHFFFAOYSA-N
XLogP3.95
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-phenoxypropanamide
CID 122297268
1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 91631639
3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748360
(2-chlorophenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50748493
1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748323
2-(4-chlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108759860
N-[4-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871276
2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348677
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348603
furan-2-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 46267932
1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871239
(2S)-2-(4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 7354583

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one (CID 122348587) is 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one is Cc1ccc(Nc2cc(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)nc(C)n2)cc1.
What is the InChIKey of 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
The InChIKey is ZCTPYMZXYZQUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-18-9-11-21(12-10-18)28-23-17-24(27-20(3)26-23)29-13-15-30(16-14-29)25(31)19(2)32-22-7-5-4-6-8-22/h4-12,17,19H,13-16H2,1-3H3,(H,26,27,28).
What are the key properties of 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one has a molecular weight of 431.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 122348587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).