4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine

C15H20N6O3 — CID 3612917

IUPAC4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C15H20N6O3/c1-9-4-5-11(8-10(9)2)18-14-12(21(22)23)13(16)19-15(20-14)17-6-7-24-3/h4-5,8H,6-7H2,1-3H3,(H4,16,17,18,19,20)
InChIKeyLDTFNIKSJNSPOS-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.39
Rot. Bonds7

About 4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine

4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3612917) has the molecular formula C15H20N6O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3612917
Molecular FormulaC15H20N6O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C15H20N6O3/c1-9-4-5-11(8-10(9)2)18-14-12(21(22)23)13(16)19-15(20-14)17-6-7-24-3/h4-5,8H,6-7H2,1-3H3,(H4,16,17,18,19,20)
InChIKeyLDTFNIKSJNSPOS-UHFFFAOYSA-N
XLogP2.39
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3799137
2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3501575
2-N-(3-methylbutyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3978539
4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine
CID 51699954
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
CID 3320391
2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3520492
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813019
2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40517568
2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3718782
4-N-(3,4-dimethylphenyl)-2-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3999303

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine (CID 3612917) is 4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine is COCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of 4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is LDTFNIKSJNSPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3/c1-9-4-5-11(8-10(9)2)18-14-12(21(22)23)13(16)19-15(20-14)17-6-7-24-3/h4-5,8H,6-7H2,1-3H3,(H4,16,17,18,19,20).
What are the key properties of 4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 332.36 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3612917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).