methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate

C21H24N4O3 — CID 109342605

IUPACmethyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(NCCC3=CCCCC3)ncn2)cc1
InChIInChI=1S/C21H24N4O3/c1-28-21(27)16-7-9-17(10-8-16)25-20(26)18-13-19(24-14-23-18)22-12-11-15-5-3-2-4-6-15/h5,7-10,13-14H,2-4,6,11-12H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyOCALWIVVJKXPLZ-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.82
Rot. Bonds7

About methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate

methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109342605) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109342605
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Namemethyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(NCCC3=CCCCC3)ncn2)cc1
InChIInChI=1S/C21H24N4O3/c1-28-21(27)16-7-9-17(10-8-16)25-20(26)18-13-19(24-14-23-18)22-12-11-15-5-3-2-4-6-15/h5,7-10,13-14H,2-4,6,11-12H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyOCALWIVVJKXPLZ-UHFFFAOYSA-N
XLogP3.82
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(3-acetylphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109342599
6-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109342563
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109342498
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109342594
methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109354250
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109342577
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide
CID 109342549
methyl 4-[[6-(2-morpholin-4-ylethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109344521
methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109152757
5-[2-(cyclohexen-1-yl)ethylamino]-N-(4-ethylphenyl)pyridine-2-carboxamide
CID 109183775
2-[2-(cyclohexen-1-yl)ethylamino]-N-(4-ethoxyphenyl)pyridine-4-carboxamide
CID 109166702
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate (CID 109342605) is methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(NCCC3=CCCCC3)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is OCALWIVVJKXPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-28-21(27)16-7-9-17(10-8-16)25-20(26)18-13-19(24-14-23-18)22-12-11-15-5-3-2-4-6-15/h5,7-10,13-14H,2-4,6,11-12H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 380.45 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109342605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).