4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine

C17H25N7O4 — CID 3642542

IUPAC4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine
SMILESCOc1ccc(OC)c(Nc2nc(NCCCN(C)C)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H25N7O4/c1-23(2)9-5-8-19-17-21-15(18)14(24(25)26)16(22-17)20-12-10-11(27-3)6-7-13(12)28-4/h6-7,10H,5,8-9H2,1-4H3,(H4,18,19,20,21,22)
InChIKeyMKYRQCVELNFPRS-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.09
Rot. Bonds10

About 4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine

4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3642542) has the molecular formula C17H25N7O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine
PubChem CID3642542
Molecular FormulaC17H25N7O4
Molecular Weight391.43 g/mol
Exact Mass391.20
IUPAC Name4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine
SMILESCOc1ccc(OC)c(Nc2nc(NCCCN(C)C)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H25N7O4/c1-23(2)9-5-8-19-17-21-15(18)14(24(25)26)16(22-17)20-12-10-11(27-3)6-7-13(12)28-4/h6-7,10H,5,8-9H2,1-4H3,(H4,18,19,20,21,22)
InChIKeyMKYRQCVELNFPRS-UHFFFAOYSA-N
XLogP2.09
TPSA140.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine (CID 3642542) is 4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine is COc1ccc(OC)c(Nc2nc(NCCCN(C)C)nc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is MKYRQCVELNFPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O4/c1-23(2)9-5-8-19-17-21-15(18)14(24(25)26)16(22-17)20-12-10-11(27-3)6-7-13(12)28-4/h6-7,10H,5,8-9H2,1-4H3,(H4,18,19,20,21,22).
What are the key properties of 4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine?
4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 391.43 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,5-dimethoxyphenyl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3642542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).