4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine

C16H21N5O4 — CID 23494602

IUPAC4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCCNc1ncnc(NCc2ccc(OC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O4/c1-24-9-3-8-17-15-14(21(22)23)16(20-11-19-15)18-10-12-4-6-13(25-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18,19,20)
InChIKeyIIFHCBDFTNKJRQ-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.45
Rot. Bonds10

About 4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine

4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23494602) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23494602
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCCNc1ncnc(NCc2ccc(OC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O4/c1-24-9-3-8-17-15-14(21(22)23)16(20-11-19-15)18-10-12-4-6-13(25-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18,19,20)
InChIKeyIIFHCBDFTNKJRQ-UHFFFAOYSA-N
XLogP2.45
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
4-methoxy-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526549
6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494729
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494920
4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23482867
4-N-(furan-2-ylmethyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494617
4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23487701
N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22526563
4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494596
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494816
4-N-(5-chloro-2-pyridinyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494626

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine (CID 23494602) is 4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine is COCCCNc1ncnc(NCc2ccc(OC)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is IIFHCBDFTNKJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-24-9-3-8-17-15-14(21(22)23)16(20-11-19-15)18-10-12-4-6-13(25-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 347.38 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23494602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).