N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine

C20H14ClN5O2S — CID 22538972

IUPACN-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2Cl)ncnc1Sc1cccc2cccnc12
InChIInChI=1S/C20H14ClN5O2S/c21-15-8-2-1-5-14(15)11-23-19-18(26(27)28)20(25-12-24-19)29-16-9-3-6-13-7-4-10-22-17(13)16/h1-10,12H,11H2,(H,23,24,25)
InChIKeyVFQFBXXEPFVWBO-UHFFFAOYSA-N
MW423.89 g/mol
LogP5.35
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine

N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine (PubChem CID 22538972) has the molecular formula C20H14ClN5O2S and a molecular weight of 423.89 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
PubChem CID22538972
Molecular FormulaC20H14ClN5O2S
Molecular Weight423.89 g/mol
Exact Mass423.06
IUPAC NameN-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2Cl)ncnc1Sc1cccc2cccnc12
InChIInChI=1S/C20H14ClN5O2S/c21-15-8-2-1-5-14(15)11-23-19-18(26(27)28)20(25-12-24-19)29-16-9-3-6-13-7-4-10-22-17(13)16/h1-10,12H,11H2,(H,23,24,25)
InChIKeyVFQFBXXEPFVWBO-UHFFFAOYSA-N
XLogP5.35
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.89
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23494750
4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22538950
1-tert-butyl-2-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)hydrazine
CID 22537586
N-(6-methyl-2-pyridinyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23480980
N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22535072
N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23485196
8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline
CID 22537288
5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22538596
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
methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate
CID 22533805
N,N-diethyl-4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide
CID 22527927

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine (CID 22538972) is N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine is O=[N+]([O-])c1c(NCc2ccccc2Cl)ncnc1Sc1cccc2cccnc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The InChIKey is VFQFBXXEPFVWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O2S/c21-15-8-2-1-5-14(15)11-23-19-18(26(27)28)20(25-12-24-19)29-16-9-3-6-13-7-4-10-22-17(13)16/h1-10,12H,11H2,(H,23,24,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine has a molecular weight of 423.89 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 22538972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).