1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone

C20H25N3O3S — CID 153100320

IUPAC1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCCCN(CC1CC1)c1cc(C(=O)Cc2ccc(S(C)(=O)=O)cc2)ncn1
InChIInChI=1S/C20H25N3O3S/c1-3-10-23(13-16-4-5-16)20-12-18(21-14-22-20)19(24)11-15-6-8-17(9-7-15)27(2,25)26/h6-9,12,14,16H,3-5,10-11,13H2,1-2H3
InChIKeyVQXXJAILDZLTCI-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.93
Rot. Bonds9

About 1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone

1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 153100320) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
PubChem CID153100320
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCCCN(CC1CC1)c1cc(C(=O)Cc2ccc(S(C)(=O)=O)cc2)ncn1
InChIInChI=1S/C20H25N3O3S/c1-3-10-23(13-16-4-5-16)20-12-18(21-14-22-20)19(24)11-15-6-8-17(9-7-15)27(2,25)26/h6-9,12,14,16H,3-5,10-11,13H2,1-2H3
InChIKeyVQXXJAILDZLTCI-UHFFFAOYSA-N
XLogP2.93
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[methyl-[(4-methylsulfonylphenyl)methyl]amino]-N-phenylpyrimidine-4-carboxamide
CID 137633870
4-[4-[3-(1,1-Difluoroethyl)phenyl]sulfonylcyclohepta-1,3,6-trien-1-yl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]butan-1-one
CID 123976606
3-[3-[3-Fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one
CID 146784820
2-[3-[2-[3-(Trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone
CID 159296353
3-[3-[3-(Trifluoromethyl)phenyl]sulfonylcyclobutyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-1-one
CID 159300000
2-[4-(4-Fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone
CID 159424077
5-[3-Fluoro-5-(trifluoromethyl)phenyl]sulfonyl-5-methyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]hexan-1-one
CID 160104068
(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one
CID 157305350
(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one
CID 161024448
N-(cyclopropylmethyl)-N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-methylsulfonylbenzamide
CID 24732098
6-Methylthio-4-benzoylpyrimidine
CID 22599800
3-Methyl-2-[[2-(4-methylsulfonylphenyl)-2-oxoethyl]amino]-6-pyrimidin-4-ylpyrimidin-4-one
CID 57798346

Frequently Asked Questions

What is the IUPAC name of 1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone (CID 153100320) is 1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone is CCCN(CC1CC1)c1cc(C(=O)Cc2ccc(S(C)(=O)=O)cc2)ncn1.
What is the InChIKey of 1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is VQXXJAILDZLTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-3-10-23(13-16-4-5-16)20-12-18(21-14-22-20)19(24)11-15-6-8-17(9-7-15)27(2,25)26/h6-9,12,14,16H,3-5,10-11,13H2,1-2H3.
What are the key properties of 1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone?
1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 387.51 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 153100320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).