4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine

C16H21N5O5 — CID 23494920

IUPAC4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCCNc1ncnc(Nc2ccc(OC)cc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O5/c1-24-8-4-7-17-15-14(21(22)23)16(19-10-18-15)20-12-6-5-11(25-2)9-13(12)26-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,18,19,20)
InChIKeyOVLVCYMWQURXCI-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.59
Rot. Bonds10

About 4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine

4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23494920) has the molecular formula C16H21N5O5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23494920
Molecular FormulaC16H21N5O5
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCCNc1ncnc(Nc2ccc(OC)cc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O5/c1-24-8-4-7-17-15-14(21(22)23)16(19-10-18-15)20-12-6-5-11(25-2)9-13(12)26-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,18,19,20)
InChIKeyOVLVCYMWQURXCI-UHFFFAOYSA-N
XLogP2.59
TPSA120.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480122
4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494602
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23485888
4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962
4-methoxy-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526549
6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478456
6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495058
4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491711
4-N-benzhydryl-6-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494974
6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526477
4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23482867

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine (CID 23494920) is 4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine is COCCCNc1ncnc(Nc2ccc(OC)cc2OC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is OVLVCYMWQURXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5/c1-24-8-4-7-17-15-14(21(22)23)16(19-10-18-15)20-12-6-5-11(25-2)9-13(12)26-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 363.37 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23494920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).