4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine

C21H23N5O2 — CID 23477663

IUPAC4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccccc1Nc1ncnc(N(CC)c2cccc(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O2/c1-4-16-10-6-7-12-18(16)24-20-19(26(27)28)21(23-14-22-20)25(5-2)17-11-8-9-15(3)13-17/h6-14H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyQKNBLQIKEGQUHS-UHFFFAOYSA-N
MW377.45 g/mol
LogP5.16
Rot. Bonds7

About 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine

4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23477663) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23477663
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccccc1Nc1ncnc(N(CC)c2cccc(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O2/c1-4-16-10-6-7-12-18(16)24-20-19(26(27)28)21(23-14-22-20)25(5-2)17-11-8-9-15(3)13-17/h6-14H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyQKNBLQIKEGQUHS-UHFFFAOYSA-N
XLogP5.16
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.16
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'}

Analyze 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine 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

6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477677
6-N-(2-chloro-3-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477874
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23482579
6-N-(2,4-dimethylphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478217
6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477672
6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477760
4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482571
6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478254
4-N-ethyl-6-N-(3-methylbutyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477836
N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 23477804
N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23477811
4-N-(2-ethylphenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482682

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23477663) is 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is CCc1ccccc1Nc1ncnc(N(CC)c2cccc(C)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is QKNBLQIKEGQUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-4-16-10-6-7-12-18(16)24-20-19(26(27)28)21(23-14-22-20)25(5-2)17-11-8-9-15(3)13-17/h6-14H,4-5H2,1-3H3,(H,22,23,24).
What are the key properties of 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 377.45 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23477663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).