N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine

C20H18ClN5O2 — CID 23485073

IUPACN-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
SMILESCc1cc(Cl)ccc1Nc1ncnc(N2CCc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C20H18ClN5O2/c1-13-10-16(21)6-7-17(13)24-19-18(26(27)28)20(23-12-22-19)25-9-8-14-4-2-3-5-15(14)11-25/h2-7,10,12H,8-9,11H2,1H3,(H,22,23,24)
InChIKeyUTEWONCQSNGTEE-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.65
Rot. Bonds4

About N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine

N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine (PubChem CID 23485073) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
PubChem CID23485073
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC NameN-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
SMILESCc1cc(Cl)ccc1Nc1ncnc(N2CCc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C20H18ClN5O2/c1-13-10-16(21)6-7-17(13)24-19-18(26(27)28)20(23-12-22-19)25-9-8-14-4-2-3-5-15(14)11-25/h2-7,10,12H,8-9,11H2,1H3,(H,22,23,24)
InChIKeyUTEWONCQSNGTEE-UHFFFAOYSA-N
XLogP4.65
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23485006
N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485158
6-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485015
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484859
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 22527662
N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485155
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 22528085
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486536
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 22531609
4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22547247
4-N-(4-chloro-2-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23484992
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482894

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine (CID 23485073) is N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine is Cc1cc(Cl)ccc1Nc1ncnc(N2CCc3ccccc3C2)c1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine?
The InChIKey is UTEWONCQSNGTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c1-13-10-16(21)6-7-17(13)24-19-18(26(27)28)20(23-12-22-19)25-9-8-14-4-2-3-5-15(14)11-25/h2-7,10,12H,8-9,11H2,1H3,(H,22,23,24).
What are the key properties of N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine?
N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine has a molecular weight of 395.85 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23485073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).