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

C18H23N5O3 — CID 23487701

IUPAC4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2ncnc(NC3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O3/c1-26-15-9-7-13(8-10-15)11-19-17-16(23(24)25)18(21-12-20-17)22-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H2,19,20,21,22)
InChIKeyRWNPHCFOUOEPCZ-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.75
Rot. Bonds7

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

4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23487701) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23487701
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2ncnc(NC3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O3/c1-26-15-9-7-13(8-10-15)11-19-17-16(23(24)25)18(21-12-20-17)22-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H2,19,20,21,22)
InChIKeyRWNPHCFOUOEPCZ-UHFFFAOYSA-N
XLogP3.75
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.75
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

4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494602
2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 11123445
4-N-cyclohexyl-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23487712
4-N-(furan-2-ylmethyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494617
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23488246
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494596
4-N-(5-chloro-2-pyridinyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494626
6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487704
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494621

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 23487701) is 4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine is COc1ccc(CNc2ncnc(NC3CCCCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is RWNPHCFOUOEPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-26-15-9-7-13(8-10-15)11-19-17-16(23(24)25)18(21-12-20-17)22-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H2,19,20,21,22).
What are the key properties of 4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 357.41 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23487701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).