2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine

C19H26N6O4 — CID 4918397

IUPAC2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccc(OC)c(Nc2nc(N)c([N+](=O)[O-])c(N3CC(C)CC(C)C3)n2)c1
InChIInChI=1S/C19H26N6O4/c1-11-7-12(2)10-24(9-11)18-16(25(26)27)17(20)22-19(23-18)21-14-8-13(28-3)5-6-15(14)29-4/h5-6,8,11-12H,7,9-10H2,1-4H3,(H3,20,21,22,23)
InChIKeyDFPJNFKYQFGQPW-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.21
Rot. Bonds6

About 2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine

2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 4918397) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID4918397
Molecular FormulaC19H26N6O4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Name2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccc(OC)c(Nc2nc(N)c([N+](=O)[O-])c(N3CC(C)CC(C)C3)n2)c1
InChIInChI=1S/C19H26N6O4/c1-11-7-12(2)10-24(9-11)18-16(25(26)27)17(20)22-19(23-18)21-14-8-13(28-3)5-6-15(14)29-4/h5-6,8,11-12H,7,9-10H2,1-4H3,(H3,20,21,22,23)
InChIKeyDFPJNFKYQFGQPW-UHFFFAOYSA-N
XLogP3.21
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine (CID 4918397) is 2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine is COc1ccc(OC)c(Nc2nc(N)c([N+](=O)[O-])c(N3CC(C)CC(C)C3)n2)c1.
What is the InChIKey of 2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is DFPJNFKYQFGQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4/c1-11-7-12(2)10-24(9-11)18-16(25(26)27)17(20)22-19(23-18)21-14-8-13(28-3)5-6-15(14)29-4/h5-6,8,11-12H,7,9-10H2,1-4H3,(H3,20,21,22,23).
What are the key properties of 2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine?
2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 402.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 4918397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).