N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C19H24ClN5O4 — CID 23492531

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCCC1CCCCN1c1ncnc(Nc2cc(Cl)c(OC)cc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C19H24ClN5O4/c1-4-12-7-5-6-8-24(12)19-17(25(26)27)18(21-11-22-19)23-14-9-13(20)15(28-2)10-16(14)29-3/h9-12H,4-8H2,1-3H3,(H,21,22,23)
InChIKeyGTGYTMQUUAMKGU-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.57
Rot. Bonds7

About N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23492531) has the molecular formula C19H24ClN5O4 and a molecular weight of 421.89 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23492531
Molecular FormulaC19H24ClN5O4
Molecular Weight421.89 g/mol
Exact Mass421.15
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCCC1CCCCN1c1ncnc(Nc2cc(Cl)c(OC)cc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C19H24ClN5O4/c1-4-12-7-5-6-8-24(12)19-17(25(26)27)18(21-11-22-19)23-14-9-13(20)15(28-2)10-16(14)29-3/h9-12H,4-8H2,1-3H3,(H,21,22,23)
InChIKeyGTGYTMQUUAMKGU-UHFFFAOYSA-N
XLogP4.57
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.57
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'}

Analyze N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chlorophenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492457
6-(2-ethylpiperidin-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23492456
6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23491468
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492445
6-(2-ethylpiperidin-1-yl)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480806
2-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-1,1-diphenylhydrazine
CID 23492446
6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80793978
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481617
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22531105
6-(2-ethylpiperidin-1-yl)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 23492438
N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23485443
N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22537305

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23492531) is N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CCC1CCCCN1c1ncnc(Nc2cc(Cl)c(OC)cc2OC)c1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is GTGYTMQUUAMKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O4/c1-4-12-7-5-6-8-24(12)19-17(25(26)27)18(21-11-22-19)23-14-9-13(20)15(28-2)10-16(14)29-3/h9-12H,4-8H2,1-3H3,(H,21,22,23).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 421.89 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23492531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).