1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone

C16H18N4O3S — CID 67678495

IUPAC1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cc2)nc1NC1CC1
InChIInChI=1S/C16H18N4O3S/c1-10(21)14-9-17-16(20-15(14)18-11-3-4-11)19-12-5-7-13(8-6-12)24(2,22)23/h5-9,11H,3-4H2,1-2H3,(H2,17,18,19,20)
InChIKeyHVMKJLFMNYZMSZ-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.40
Rot. Bonds6

About 1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone

1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone (PubChem CID 67678495) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone
PubChem CID67678495
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cc2)nc1NC1CC1
InChIInChI=1S/C16H18N4O3S/c1-10(21)14-9-17-16(20-15(14)18-11-3-4-11)19-12-5-7-13(8-6-12)24(2,22)23/h5-9,11H,3-4H2,1-2H3,(H2,17,18,19,20)
InChIKeyHVMKJLFMNYZMSZ-UHFFFAOYSA-N
XLogP2.40
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[5-acetyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 58098819
4-(cyclopropylamino)-2-[4-(2-methoxyethylsulfamoyl)anilino]pyrimidine-5-carboxamide
CID 58014791
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823
4-[[4-(cyclohexylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 142188527
4-(cyclopropylamino)-2-[4-[methyl(propanoyl)amino]anilino]pyrimidine-5-carboxamide
CID 58014826
propan-2-yl N-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate
CID 58014926
2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 66792045
4-(cyclobutylamino)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
CID 58014750
4-(cyclopropylamino)-2-(quinoxalin-6-ylamino)pyrimidine-5-carboxamide
CID 44594230
2-[4-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 44594939

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone (CID 67678495) is 1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone is CC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cc2)nc1NC1CC1.
What is the InChIKey of 1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone?
The InChIKey is HVMKJLFMNYZMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-10(21)14-9-17-16(20-15(14)18-11-3-4-11)19-12-5-7-13(8-6-12)24(2,22)23/h5-9,11H,3-4H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone?
1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone has a molecular weight of 346.41 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 67678495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).