4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine

C17H23N5O4 — CID 23491711

IUPAC4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(Nc2ccc(OC)cc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C17H23N5O4/c1-5-6-9-21(2)17-15(22(23)24)16(18-11-19-17)20-13-8-7-12(25-3)10-14(13)26-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,19,20)
InChIKeyCNMBQCKYFIYEND-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.38
Rot. Bonds9

About 4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23491711) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID23491711
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(Nc2ccc(OC)cc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C17H23N5O4/c1-5-6-9-21(2)17-15(22(23)24)16(18-11-19-17)20-13-8-7-12(25-3)10-14(13)26-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,19,20)
InChIKeyCNMBQCKYFIYEND-UHFFFAOYSA-N
XLogP3.38
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478456
6-N-(2,5-dimethoxyphenyl)-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488685
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494920
4-N-butyl-6-N-(2-fluorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491728
4-N-butyl-4-N-methyl-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23491754
methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23495044
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962
4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480122
6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495058
4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491739
N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 23495002

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine (CID 23491711) is 4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine is CCCCN(C)c1ncnc(Nc2ccc(OC)cc2OC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is CNMBQCKYFIYEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-5-6-9-21(2)17-15(22(23)24)16(18-11-19-17)20-13-8-7-12(25-3)10-14(13)26-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,19,20).
What are the key properties of 4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 361.40 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23491711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).