6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine

C15H19N5O2 — CID 23482817

IUPAC6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
SMILESCCc1ccc(Nc2ncnc(NC(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H19N5O2/c1-4-11-5-7-12(8-6-11)19-15-13(20(21)22)14(16-9-17-15)18-10(2)3/h5-10H,4H2,1-3H3,(H2,16,17,18,19)
InChIKeyHTTZJCSOJSYCNO-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.51
Rot. Bonds6

About 6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine

6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 23482817) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
PubChem CID23482817
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
SMILESCCc1ccc(Nc2ncnc(NC(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H19N5O2/c1-4-11-5-7-12(8-6-11)19-15-13(20(21)22)14(16-9-17-15)18-10(2)3/h5-10H,4H2,1-3H3,(H2,16,17,18,19)
InChIKeyHTTZJCSOJSYCNO-UHFFFAOYSA-N
XLogP3.51
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.51
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[4-[[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23482971
N,N-diethyl-4-[[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 23487521
4-N-(2-ethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482572
6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487631
4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482861
4-N-(2,4-difluorophenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482985
4-N-(2-chloro-3-pyridinyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483005
4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23482867
6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487609
4-N-(4-ethylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481440
4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477908
2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine (CID 23482817) is 6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine is CCc1ccc(Nc2ncnc(NC(C)C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is HTTZJCSOJSYCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-4-11-5-7-12(8-6-11)19-15-13(20(21)22)14(16-9-17-15)18-10(2)3/h5-10H,4H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 301.35 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23482817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).