N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine

C21H17N5O3S — CID 23494750

IUPACN-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H17N5O3S/c1-29-16-9-7-14(8-10-16)12-23-20-19(26(27)28)21(25-13-24-20)30-17-6-2-4-15-5-3-11-22-18(15)17/h2-11,13H,12H2,1H3,(H,23,24,25)
InChIKeyAHWLBFXQJBIHMV-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.70
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine

N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine (PubChem CID 23494750) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
PubChem CID23494750
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H17N5O3S/c1-29-16-9-7-14(8-10-16)12-23-20-19(26(27)28)21(25-13-24-20)30-17-6-2-4-15-5-3-11-22-18(15)17/h2-11,13H,12H2,1H3,(H,23,24,25)
InChIKeyAHWLBFXQJBIHMV-UHFFFAOYSA-N
XLogP4.70
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 22538972
1-tert-butyl-2-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)hydrazine
CID 22537586
8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline
CID 22539072
8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline
CID 22537288
N-(6-methyl-2-pyridinyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23480980
methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate
CID 22533805
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23484982
4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22534012
N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22535072
5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22538596
N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23485196

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine (CID 23494750) is N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine is COc1ccc(CNc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The InChIKey is AHWLBFXQJBIHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-29-16-9-7-14(8-10-16)12-23-20-19(26(27)28)21(25-13-24-20)30-17-6-2-4-15-5-3-11-22-18(15)17/h2-11,13H,12H2,1H3,(H,23,24,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine has a molecular weight of 419.47 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 23494750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).