6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine

C15H25N5O3 — CID 22538876

IUPAC6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCOCC(C)Nc1ncnc(NC2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N5O3/c1-11(9-23-2)18-14-13(20(21)22)15(17-10-16-14)19-12-7-5-3-4-6-8-12/h10-12H,3-9H2,1-2H3,(H2,16,17,18,19)
InChIKeyVPTXGAHCWQBZHP-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.97
Rot. Bonds7

About 6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine

6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22538876) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is 6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID22538876
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Name6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCOCC(C)Nc1ncnc(NC2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N5O3/c1-11(9-23-2)18-14-13(20(21)22)15(17-10-16-14)19-12-7-5-3-4-6-8-12/h10-12H,3-9H2,1-2H3,(H2,16,17,18,19)
InChIKeyVPTXGAHCWQBZHP-UHFFFAOYSA-N
XLogP2.97
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.97
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-cyclohexyl-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23487712
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494567
N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 23487801
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486634
4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23487701
N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490587
4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480956
6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487704
6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22538641
4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491846

Frequently Asked Questions

What is the IUPAC name of 6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine (CID 22538876) is 6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine is COCC(C)Nc1ncnc(NC2CCCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is VPTXGAHCWQBZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3/c1-11(9-23-2)18-14-13(20(21)22)15(17-10-16-14)19-12-7-5-3-4-6-8-12/h10-12H,3-9H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine?
6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 323.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22538876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).