4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one

C21H28N6O2 — CID 133464354

IUPAC4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCOc1ccc(N2CCC(Nc3cc(N4CCN(C)C(=O)C4)ncn3)CC2)cc1
InChIInChI=1S/C21H28N6O2/c1-25-11-12-27(14-21(25)28)20-13-19(22-15-23-20)24-16-7-9-26(10-8-16)17-3-5-18(29-2)6-4-17/h3-6,13,15-16H,7-12,14H2,1-2H3,(H,22,23,24)
InChIKeyVLPHNZSKNFHQKD-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.84
Rot. Bonds5

About 4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one

4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one (PubChem CID 133464354) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
PubChem CID133464354
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCOc1ccc(N2CCC(Nc3cc(N4CCN(C)C(=O)C4)ncn3)CC2)cc1
InChIInChI=1S/C21H28N6O2/c1-25-11-12-27(14-21(25)28)20-13-19(22-15-23-20)24-16-7-9-26(10-8-16)17-3-5-18(29-2)6-4-17/h3-6,13,15-16H,7-12,14H2,1-2H3,(H,22,23,24)
InChIKeyVLPHNZSKNFHQKD-UHFFFAOYSA-N
XLogP1.84
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[6-[(1-cyclohexylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133492339
4-[6-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 127922109
1-methyl-4-[6-[[(3R)-oxan-3-yl]amino]pyrimidin-4-yl]piperazin-2-one
CID 129398746
1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one
CID 133464234
N-cyclopropyl-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112854724
4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464424
4-[6-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 90453878
4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464287
6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyridine-3-carbaldehyde
CID 167863799
4-[6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464744
1-[6-[[1-(3-methylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]piperidin-4-ol
CID 134706665
4-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyridine-2-carboxamide
CID 133314091

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one (CID 133464354) is 4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one is COc1ccc(N2CCC(Nc3cc(N4CCN(C)C(=O)C4)ncn3)CC2)cc1.
What is the InChIKey of 4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The InChIKey is VLPHNZSKNFHQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-25-11-12-27(14-21(25)28)20-13-19(22-15-23-20)24-16-7-9-26(10-8-16)17-3-5-18(29-2)6-4-17/h3-6,13,15-16H,7-12,14H2,1-2H3,(H,22,23,24).
What are the key properties of 4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one?
4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one has a molecular weight of 396.50 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 133464354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).