1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea

C15H12ClN5O — CID 134284665

IUPAC1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea
SMILESCc1cc(Cl)nc(NC(=O)Nc2cc3ccccc3cn2)n1
InChIInChI=1S/C15H12ClN5O/c1-9-6-12(16)19-14(18-9)21-15(22)20-13-7-10-4-2-3-5-11(10)8-17-13/h2-8H,1H3,(H2,17,18,19,20,21,22)
InChIKeyPVERWCBNPOOJDI-UHFFFAOYSA-N
MW313.75 g/mol
LogP3.63
Rot. Bonds2

About 1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea

1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea (PubChem CID 134284665) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is 1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea.

Molecular Properties

Compound Name1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea
PubChem CID134284665
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea
SMILESCc1cc(Cl)nc(NC(=O)Nc2cc3ccccc3cn2)n1
InChIInChI=1S/C15H12ClN5O/c1-9-6-12(16)19-14(18-9)21-15(22)20-13-7-10-4-2-3-5-11(10)8-17-13/h2-8H,1H3,(H2,17,18,19,20,21,22)
InChIKeyPVERWCBNPOOJDI-UHFFFAOYSA-N
XLogP3.63
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-6-methylpyrimidin-2-yl)-3-(4-methylphenyl)urea
CID 122507242
1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea
CID 122507249
2-chloro-N-isoquinolin-3-ylbenzamide
CID 5237288
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea
CID 161285929
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea
CID 158693336
2,5-dichloro-N-(4-chloro-6-methylpyrimidin-2-yl)thiophene-3-carboxamide
CID 114053375
1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-naphthalen-2-ylurea
CID 134284631
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea
CID 19864749
3-bromo-N-(4-chloro-6-methylpyrimidin-2-yl)benzamide
CID 114052917
methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 166708829
N-(4-chloro-6-methylpyrimidin-2-yl)-2-fluoro-6-hydroxybenzamide
CID 114053411
N-isoquinolin-3-ylhydroxylamine
CID 119089500

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea?
The IUPAC name of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea (CID 134284665) is 1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea.
What is the SMILES notation for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea?
The canonical SMILES for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea is Cc1cc(Cl)nc(NC(=O)Nc2cc3ccccc3cn2)n1.
What is the InChIKey of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea?
The InChIKey is PVERWCBNPOOJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c1-9-6-12(16)19-14(18-9)21-15(22)20-13-7-10-4-2-3-5-11(10)8-17-13/h2-8H,1H3,(H2,17,18,19,20,21,22).
What are the key properties of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea?
1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea has a molecular weight of 313.75 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea is sourced from PubChem (CID 134284665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).