methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate

C20H18N4O3 — CID 109303702

IUPACmethyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccnc(NCc2ccccc2)n1
InChIInChI=1S/C20H18N4O3/c1-27-19(26)15-9-5-6-10-16(15)23-18(25)17-11-12-21-20(24-17)22-13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyJMUAYSNETSONKC-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.13
Rot. Bonds6

About methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate

methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109303702) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109303702
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccnc(NCc2ccccc2)n1
InChIInChI=1S/C20H18N4O3/c1-27-19(26)15-9-5-6-10-16(15)23-18(25)17-11-12-21-20(24-17)22-13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyJMUAYSNETSONKC-UHFFFAOYSA-N
XLogP3.13
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
CID 109303705
2-(benzylamino)-N-phenylpyrimidine-4-carboxamide
CID 109303645
methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109300827
methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109306111
2-[(4-methoxyphenyl)methylamino]-N-phenylpyrimidine-4-carboxamide
CID 109306366
N-(2-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307498
methyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109314723
methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316110
2-(benzylamino)-N-(2-bromo-4-methylphenyl)pyrimidine-4-carboxamide
CID 109303716
2-(benzylamino)-N-(2,6-diethylphenyl)pyrimidine-4-carboxamide
CID 109303665
methyl 2-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109318322
methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314141

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate (CID 109303702) is methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccnc(NCc2ccccc2)n1.
What is the InChIKey of methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is JMUAYSNETSONKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-27-19(26)15-9-5-6-10-16(15)23-18(25)17-11-12-21-20(24-17)22-13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,23,25)(H,21,22,24).
What are the key properties of methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 362.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109303702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).