N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine

C20H14ClN5O3 — CID 22537651

IUPACN-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine
SMILESCc1cc(Oc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H14ClN5O3/c1-12-10-13(7-8-15(12)21)29-20-18(26(27)28)19(23-11-24-20)25-17-6-2-5-16-14(17)4-3-9-22-16/h2-11H,1H3,(H,23,24,25)
InChIKeyHKPSXRZQJALASS-UHFFFAOYSA-N
MW407.82 g/mol
LogP5.43
Rot. Bonds5

About N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine

N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine (PubChem CID 22537651) has the molecular formula C20H14ClN5O3 and a molecular weight of 407.82 g/mol. Its IUPAC name is N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine.

Molecular Properties

Compound NameN-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine
PubChem CID22537651
Molecular FormulaC20H14ClN5O3
Molecular Weight407.82 g/mol
Exact Mass407.08
IUPAC NameN-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine
SMILESCc1cc(Oc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H14ClN5O3/c1-12-10-13(7-8-15(12)21)29-20-18(26(27)28)19(23-11-24-20)25-17-6-2-5-16-14(17)4-3-9-22-16/h2-11H,1H3,(H,23,24,25)
InChIKeyHKPSXRZQJALASS-UHFFFAOYSA-N
XLogP5.43
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.43
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

6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532089
6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484289
N-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22537689
6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23485353
5-nitro-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
CID 22534365
6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484927
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23483626
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484714
N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22534200
N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482188

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine?
The IUPAC name of N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine (CID 22537651) is N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine.
What is the SMILES notation for N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine?
The canonical SMILES for N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine is Cc1cc(Oc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine?
The InChIKey is HKPSXRZQJALASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O3/c1-12-10-13(7-8-15(12)21)29-20-18(26(27)28)19(23-11-24-20)25-17-6-2-5-16-14(17)4-3-9-22-16/h2-11H,1H3,(H,23,24,25).
What are the key properties of N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine?
N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine has a molecular weight of 407.82 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine is sourced from PubChem (CID 22537651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).