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

C19H20N6O2 — CID 161257591

IUPAC1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea
SMILESCCC(=O)CNc1cc(C)nc(NC(=O)Nc2ccc3cnccc3c2)n1
InChIInChI=1S/C19H20N6O2/c1-3-16(26)11-21-17-8-12(2)22-18(24-17)25-19(27)23-15-5-4-14-10-20-7-6-13(14)9-15/h4-10H,3,11H2,1-2H3,(H3,21,22,23,24,25,27)
InChIKeyVCCZIIZCCMMFFG-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.37
Rot. Bonds6

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

1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea (PubChem CID 161257591) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea
PubChem CID161257591
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea
SMILESCCC(=O)CNc1cc(C)nc(NC(=O)Nc2ccc3cnccc3c2)n1
InChIInChI=1S/C19H20N6O2/c1-3-16(26)11-21-17-8-12(2)22-18(24-17)25-19(27)23-15-5-4-14-10-20-7-6-13(14)9-15/h4-10H,3,11H2,1-2H3,(H3,21,22,23,24,25,27)
InChIKeyVCCZIIZCCMMFFG-UHFFFAOYSA-N
XLogP3.37
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
CID 157343198
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
N-isoquinolin-6-ylpropanamide;dihydrochloride
CID 66599624
methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid
CID 166708828
ethyl N-isoquinolin-6-ylcarbamate
CID 22674074
1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea
CID 158702562
N-isoquinolin-6-ylbutanamide
CID 118007953
N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)pyrimidin-4-yl]amino]propyl]acetamide
CID 134284813
N-isoquinolin-6-yl-2,2-dimethylpropanamide
CID 135199975
2-(3-acetylanilino)-N-isoquinolin-6-ylacetamide
CID 59857970

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea?
The IUPAC name of 1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea (CID 161257591) is 1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea?
The canonical SMILES for 1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea is CCC(=O)CNc1cc(C)nc(NC(=O)Nc2ccc3cnccc3c2)n1.
What is the InChIKey of 1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea?
The InChIKey is VCCZIIZCCMMFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-3-16(26)11-21-17-8-12(2)22-18(24-17)25-19(27)23-15-5-4-14-10-20-7-6-13(14)9-15/h4-10H,3,11H2,1-2H3,(H3,21,22,23,24,25,27).
What are the key properties of 1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea?
1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea has a molecular weight of 364.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea is sourced from PubChem (CID 161257591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).