6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine

C13H15N5O3 — CID 23487153

IUPAC6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2ccc(OC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-3-14-12-11(18(19)20)13(16-8-15-12)17-9-4-6-10(21-2)7-5-9/h4-8H,3H2,1-2H3,(H2,14,15,16,17)
InChIKeyHLFNBELNLYUOJK-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.57
Rot. Bonds6

About 6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine

6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23487153) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23487153
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2ccc(OC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-3-14-12-11(18(19)20)13(16-8-15-12)17-9-4-6-10(21-2)7-5-9/h4-8H,3H2,1-2H3,(H2,14,15,16,17)
InChIKeyHLFNBELNLYUOJK-UHFFFAOYSA-N
XLogP2.57
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 23487224
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 80737935
1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533383
6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531668
6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22527101
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
4-N-(3-bromophenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533435
4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533392
6-(2,2-diphenylhydrazinyl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 22530658
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23481101

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 23487153) is 6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(Nc2ccc(OC)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is HLFNBELNLYUOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-3-14-12-11(18(19)20)13(16-8-15-12)17-9-4-6-10(21-2)7-5-9/h4-8H,3H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 289.30 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23487153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).