2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one

C20H28N6O3S — CID 136984076

IUPAC2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1ccccc1N1CCN(c2nc(NC3CCCNC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C20H28N6O3S/c1-30(28,29)17-7-3-2-6-16(17)25-9-11-26(12-10-25)20-23-18(13-19(27)24-20)22-15-5-4-8-21-14-15/h2-3,6-7,13,15,21H,4-5,8-12,14H2,1H3,(H2,22,23,24,27)
InChIKeyMLOCURQVQZFSKO-UHFFFAOYSA-N
MW432.55 g/mol
LogP0.66
Rot. Bonds5

About 2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one

2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136984076) has the molecular formula C20H28N6O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
PubChem CID136984076
Molecular FormulaC20H28N6O3S
Molecular Weight432.55 g/mol
Exact Mass432.19
IUPAC Name2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1ccccc1N1CCN(c2nc(NC3CCCNC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C20H28N6O3S/c1-30(28,29)17-7-3-2-6-16(17)25-9-11-26(12-10-25)20-23-18(13-19(27)24-20)22-15-5-4-8-21-14-15/h2-3,6-7,13,15,21H,4-5,8-12,14H2,1H3,(H2,22,23,24,27)
InChIKeyMLOCURQVQZFSKO-UHFFFAOYSA-N
XLogP0.66
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-cyclobutyl-2-methyl-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 115266503
N-cyclobutyl-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 70759893
3-(2-methylsulfonylphenyl)piperidine
CID 82388241
N-cycloheptyl-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897104
N-piperidin-3-ylpyridin-2-amine
CID 63321128
1-(2-methylsulfonylphenyl)piperidin-4-amine
CID 43453477
N,N-dimethyl-2-(piperidin-3-ylamino)benzenesulfonamide
CID 55203561
5-methylsulfonyl-4-[(3R)-piperidin-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 95870418
2-(4-methylpiperazin-1-yl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine
CID 95543227
2-(4-methylpiperazin-1-yl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine
CID 95543228
2-[4-(azetidin-3-yl)piperazin-1-yl]-N-methylbenzenesulfonamide
CID 66201049
2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-N-methylbenzenesulfonamide
CID 133410073

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one (CID 136984076) is 2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one is CS(=O)(=O)c1ccccc1N1CCN(c2nc(NC3CCCNC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is MLOCURQVQZFSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3S/c1-30(28,29)17-7-3-2-6-16(17)25-9-11-26(12-10-25)20-23-18(13-19(27)24-20)22-15-5-4-8-21-14-15/h2-3,6-7,13,15,21H,4-5,8-12,14H2,1H3,(H2,22,23,24,27).
What are the key properties of 2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 432.55 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136984076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).