8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine

C23H22ClN9O — CID 144810828

IUPAC8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine
SMILESCCc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cn1nnc(-c2c(N)ncnc2N)n1
InChIInChI=1S/C17H14ClNO.C6H8N8/c1-2-13-11-12-7-6-10-15(18)16(12)17(20)19(13)14-8-4-3-5-9-14;1-14-12-6(11-13-14)3-4(7)9-2-10-5(3)8/h3-11H,2H2,1H3;2H,1H3,(H4,7,8,9,10)
InChIKeyCWSXXSGFKDSOEK-UHFFFAOYSA-N
MW475.94 g/mol
LogP3.04
Rot. Bonds3

About 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine

8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine (PubChem CID 144810828) has the molecular formula C23H22ClN9O and a molecular weight of 475.94 g/mol. Its IUPAC name is 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine
PubChem CID144810828
Molecular FormulaC23H22ClN9O
Molecular Weight475.94 g/mol
Exact Mass475.16
IUPAC Name8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine
SMILESCCc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cn1nnc(-c2c(N)ncnc2N)n1
InChIInChI=1S/C17H14ClNO.C6H8N8/c1-2-13-11-12-7-6-10-15(18)16(12)17(20)19(13)14-8-4-3-5-9-14;1-14-12-6(11-13-14)3-4(7)9-2-10-5(3)8/h3-11H,2H2,1H3;2H,1H3,(H4,7,8,9,10)
InChIKeyCWSXXSGFKDSOEK-UHFFFAOYSA-N
XLogP3.04
TPSA143.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-amino-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one;8-chloro-3-ethyl-2-phenylisoquinolin-1-one
CID 145212601
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;2-fluoro-7H-purin-6-amine
CID 144620561
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine
CID 144543957
2-aminopyrazolo[1,5-a]pyridine-3-carboxamide;8-chloro-3-ethyl-2-phenylisoquinolin-1-one
CID 145415656
7-aminopyrazolo[1,5-b][1,2,4]triazine-8-carboxamide;8-chloro-3-ethyl-2-phenylisoquinolin-1-one
CID 145415648
3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
CID 139327943
3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate
CID 158446182
3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine
CID 144835055
3-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one
CID 137296364
3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine
CID 144514682
8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
CID 122538501
3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one
CID 163596536

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine?
The IUPAC name of 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine (CID 144810828) is 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine is CCc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cn1nnc(-c2c(N)ncnc2N)n1.
What is the InChIKey of 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine?
The InChIKey is CWSXXSGFKDSOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO.C6H8N8/c1-2-13-11-12-7-6-10-15(18)16(12)17(20)19(13)14-8-4-3-5-9-14;1-14-12-6(11-13-14)3-4(7)9-2-10-5(3)8/h3-11H,2H2,1H3;2H,1H3,(H4,7,8,9,10).
What are the key properties of 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine?
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine has a molecular weight of 475.94 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 144810828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).