N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine

C20H24N4O3 — CID 23479180

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1cc(C)cc(Oc2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O3/c1-14-10-15(2)12-17(11-14)27-20-18(24(25)26)19(22-13-23-20)21-9-8-16-6-4-3-5-7-16/h6,10-13H,3-5,7-9H2,1-2H3,(H,21,22,23)
InChIKeyIKFSCJKRFBLFCQ-UHFFFAOYSA-N
MW368.44 g/mol
LogP5.10
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine

N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 23479180) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID23479180
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1cc(C)cc(Oc2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O3/c1-14-10-15(2)12-17(11-14)27-20-18(24(25)26)19(22-13-23-20)21-9-8-16-6-4-3-5-7-16/h6,10-13H,3-5,7-9H2,1-2H3,(H,21,22,23)
InChIKeyIKFSCJKRFBLFCQ-UHFFFAOYSA-N
XLogP5.10
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22526004
N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22525953
4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23485254
6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487907
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
CID 22526012
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477732
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
2-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 23479195
6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine
CID 107489618
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 22525969
4-[[6-[2-(cyclohexen-1-yl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22525998

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine (CID 23479180) is N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine is Cc1cc(C)cc(Oc2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is IKFSCJKRFBLFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-14-10-15(2)12-17(11-14)27-20-18(24(25)26)19(22-13-23-20)21-9-8-16-6-4-3-5-7-16/h6,10-13H,3-5,7-9H2,1-2H3,(H,21,22,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 368.44 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23479180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).