N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine

C14H15ClN4O3 — CID 23485135

IUPACN-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
SMILESCc1cc(Cl)ccc1Nc1ncnc(OC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN4O3/c1-8(2)22-14-12(19(20)21)13(16-7-17-14)18-11-5-4-10(15)6-9(11)3/h4-8H,1-3H3,(H,16,17,18)
InChIKeyGMVKGBHKLMVSBJ-UHFFFAOYSA-N
MW322.75 g/mol
LogP3.88
Rot. Bonds5

About N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine

N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine (PubChem CID 23485135) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
PubChem CID23485135
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC NameN-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
SMILESCc1cc(Cl)ccc1Nc1ncnc(OC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN4O3/c1-8(2)22-14-12(19(20)21)13(16-7-17-14)18-11-5-4-10(15)6-9(11)3/h4-8H,1-3H3,(H,16,17,18)
InChIKeyGMVKGBHKLMVSBJ-UHFFFAOYSA-N
XLogP3.88
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 53.88
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

4-N-(4-chloro-2-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23484992
4-N-(4-chloro-2-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 22546490
N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22537305
6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485163
N-(4-chloro-2-methylphenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23485066
6-N-(4-chloro-2-methylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23483688
N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22532428
N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22534200
6-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989
N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479126
N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22533101
N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23485006

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The IUPAC name of N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine (CID 23485135) is N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine is Cc1cc(Cl)ccc1Nc1ncnc(OC(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The InChIKey is GMVKGBHKLMVSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-8(2)22-14-12(19(20)21)13(16-7-17-14)18-11-5-4-10(15)6-9(11)3/h4-8H,1-3H3,(H,16,17,18).
What are the key properties of N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine has a molecular weight of 322.75 g/mol, XLogP of 3.88, 5 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)-5-nitro-6-propan-2-yloxypyrimidin-4-amine is sourced from PubChem (CID 23485135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).