4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine

C20H15Cl2N5O — CID 22324298

IUPAC4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(Cl)c(Oc3cccc4cnccc34)c(Cl)c2)nc(N)n1
InChIInChI=1S/C20H15Cl2N5O/c1-11-7-18(27-20(23)25-11)26-13-8-15(21)19(16(22)9-13)28-17-4-2-3-12-10-24-6-5-14(12)17/h2-10H,1H3,(H3,23,25,26,27)
InChIKeyIHKHXCCHOQTEMG-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.76
Rot. Bonds4

About 4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine

4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 22324298) has the molecular formula C20H15Cl2N5O and a molecular weight of 412.28 g/mol. Its IUPAC name is 4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID22324298
Molecular FormulaC20H15Cl2N5O
Molecular Weight412.28 g/mol
Exact Mass411.07
IUPAC Name4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(Cl)c(Oc3cccc4cnccc34)c(Cl)c2)nc(N)n1
InChIInChI=1S/C20H15Cl2N5O/c1-11-7-18(27-20(23)25-11)26-13-8-15(21)19(16(22)9-13)28-17-4-2-3-12-10-24-6-5-14(12)17/h2-10H,1H3,(H3,23,25,26,27)
InChIKeyIHKHXCCHOQTEMG-UHFFFAOYSA-N
XLogP5.76
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
CID 157437823
5-isoquinolin-5-yloxyquinazoline-2,4-diamine
CID 24777024
4-N-(2-chloro-3-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 114250639
6-N-(3,5-dichlorophenyl)isoquinoline-5,6-diamine
CID 106947554
4-N-[3-(methoxymethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112726133
6-methyl-4-N-(2,4,5-trichlorophenyl)pyrimidine-2,4-diamine
CID 80759461
4-N-(5-chloro-2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 56921023
2-N-(3-chloro-4-methoxyphenyl)-4-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930286
[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]methanol;hydrochloride
CID 54604691
4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 80790051
4-isoquinolin-8-yl-6-methylpyrimidin-2-amine
CID 103144263
2-N-(3-chloro-4-methylphenyl)-4-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930113

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine (CID 22324298) is 4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2cc(Cl)c(Oc3cccc4cnccc34)c(Cl)c2)nc(N)n1.
What is the InChIKey of 4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is IHKHXCCHOQTEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O/c1-11-7-18(27-20(23)25-11)26-13-8-15(21)19(16(22)9-13)28-17-4-2-3-12-10-24-6-5-14(12)17/h2-10H,1H3,(H3,23,25,26,27).
What are the key properties of 4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine?
4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 412.28 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dichloro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 22324298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).