6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine

C15H21N5O2 — CID 23487907

IUPAC6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1ncnc(NCCC2=CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N5O2/c1-2-9-16-14-13(20(21)22)15(19-11-18-14)17-10-8-12-6-4-3-5-7-12/h2,6,11H,1,3-5,7-10H2,(H2,16,17,18,19)
InChIKeyCXRUCOUCBBIHHQ-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.29
Rot. Bonds8

About 6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine

6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine (PubChem CID 23487907) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
PubChem CID23487907
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1ncnc(NCCC2=CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N5O2/c1-2-9-16-14-13(20(21)22)15(19-11-18-14)17-10-8-12-6-4-3-5-7-12/h2,6,11H,1,3-5,7-10H2,(H2,16,17,18,19)
InChIKeyCXRUCOUCBBIHHQ-UHFFFAOYSA-N
XLogP3.29
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22525953
4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22525998
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525912
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 3703125
4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23485254
6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23486666
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22526004
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479180
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
CID 22526012
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 22525969
N'-[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22525943
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477732

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine (CID 23487907) is 6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine is C=CCNc1ncnc(NCCC2=CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine?
The InChIKey is CXRUCOUCBBIHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-2-9-16-14-13(20(21)22)15(19-11-18-14)17-10-8-12-6-4-3-5-7-12/h2,6,11H,1,3-5,7-10H2,(H2,16,17,18,19).
What are the key properties of 6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine?
6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine has a molecular weight of 303.37 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine is sourced from PubChem (CID 23487907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).