1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea

C19H22N6O3S — CID 157343198

IUPAC1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
SMILESCc1cc(NCCCS(C)(=O)=O)nc(NC(=O)Nc2ccc3cnccc3c2)n1
InChIInChI=1S/C19H22N6O3S/c1-13-10-17(21-7-3-9-29(2,27)28)24-18(22-13)25-19(26)23-16-5-4-15-12-20-8-6-14(15)11-16/h4-6,8,10-12H,3,7,9H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyXQQFREXTIRAOPJ-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.82
Rot. Bonds7

About 1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea

1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea (PubChem CID 157343198) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
PubChem CID157343198
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
SMILESCc1cc(NCCCS(C)(=O)=O)nc(NC(=O)Nc2ccc3cnccc3c2)n1
InChIInChI=1S/C19H22N6O3S/c1-13-10-17(21-7-3-9-29(2,27)28)24-18(22-13)25-19(26)23-16-5-4-15-12-20-8-6-14(15)11-16/h4-6,8,10-12H,3,7,9H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyXQQFREXTIRAOPJ-UHFFFAOYSA-N
XLogP2.82
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
CID 147019102
1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea
CID 161257591
1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 157424648
1-[4-methyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 134284700
methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 166708829
1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea
CID 158702562
methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid
CID 166708828
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)pyrimidin-4-yl]amino]propyl]acetamide
CID 134284813
1-[4-[2-(methanesulfonamido)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea
CID 134284821
methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate
CID 135312676
2-hydrazinyl-6-methyl-N-(2-methylsulfonylethyl)pyrimidin-4-amine
CID 80898571

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea?
The IUPAC name of 1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea (CID 157343198) is 1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea?
The canonical SMILES for 1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea is Cc1cc(NCCCS(C)(=O)=O)nc(NC(=O)Nc2ccc3cnccc3c2)n1.
What is the InChIKey of 1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea?
The InChIKey is XQQFREXTIRAOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-13-10-17(21-7-3-9-29(2,27)28)24-18(22-13)25-19(26)23-16-5-4-15-12-20-8-6-14(15)11-16/h4-6,8,10-12H,3,7,9H2,1-2H3,(H3,21,22,23,24,25,26).
What are the key properties of 1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea?
1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea has a molecular weight of 414.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea is sourced from PubChem (CID 157343198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).