methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate

C17H18N4O3 — CID 109320177

IUPACmethyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESC=CCNc1nc(C)cc(C(=O)Nc2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C17H18N4O3/c1-4-8-18-17-19-11(2)9-14(21-17)15(22)20-13-7-5-6-12(10-13)16(23)24-3/h4-7,9-10H,1,8H2,2-3H3,(H,20,22)(H,18,19,21)
InChIKeyLSDPBUAZMHFTMP-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.42
Rot. Bonds6

About methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate

methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109320177) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109320177
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Namemethyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESC=CCNc1nc(C)cc(C(=O)Nc2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C17H18N4O3/c1-4-8-18-17-19-11(2)9-14(21-17)15(22)20-13-7-5-6-12(10-13)16(23)24-3/h4-7,9-10H,1,8H2,2-3H3,(H,20,22)(H,18,19,21)
InChIKeyLSDPBUAZMHFTMP-UHFFFAOYSA-N
XLogP2.42
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320193
6-methyl-N-phenyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320119
methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112908027
N-(3,4-dimethylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320128
6-methyl-2-(prop-2-enylamino)-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109320171
methyl 3-[[2-(dipropylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109334170
6-methyl-N-(2-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320120
methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109320941
methyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109078938
N-(2-ethoxyphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320161
6-methyl-N-(4-piperidin-1-ylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320184
N-(3-acetamidophenyl)-2-(2-methoxyethylamino)-6-methylpyrimidine-4-carboxamide
CID 109323620

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate (CID 109320177) is methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate is C=CCNc1nc(C)cc(C(=O)Nc2cccc(C(=O)OC)c2)n1.
What is the InChIKey of methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is LSDPBUAZMHFTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-4-8-18-17-19-11(2)9-14(21-17)15(22)20-13-7-5-6-12(10-13)16(23)24-3/h4-7,9-10H,1,8H2,2-3H3,(H,20,22)(H,18,19,21).
What are the key properties of methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 326.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109320177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).