methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate

C20H18N4O3 — CID 109255488

IUPACmethyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnc(NCc3ccccc3)nc2)cc1
InChIInChI=1S/C20H18N4O3/c1-27-19(26)15-7-9-17(10-8-15)24-18(25)16-12-22-20(23-13-16)21-11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyKULPDMJXCOFNHX-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.13
Rot. Bonds6

About methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate

methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109255488) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109255488
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnc(NCc3ccccc3)nc2)cc1
InChIInChI=1S/C20H18N4O3/c1-27-19(26)15-7-9-17(10-8-15)24-18(25)16-12-22-20(23-13-16)21-11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyKULPDMJXCOFNHX-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

2-(benzylamino)-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 109255470
methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109258769
methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
CID 109255774
2-(benzylamino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109255447
methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109259338
ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155551
2-[(3-methylphenyl)methylamino]-N-phenylpyrimidine-5-carboxamide
CID 109255987
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 109258158
2-(benzylamino)-N-(4-bromo-3-methylphenyl)pyrimidine-5-carboxamide
CID 109255502
methyl 4-[[6-[(4-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156010
N-phenyl-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxamide
CID 109258997
N-(4-acetylphenyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259588

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate (CID 109255488) is methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cnc(NCc3ccccc3)nc2)cc1.
What is the InChIKey of methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is KULPDMJXCOFNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-27-19(26)15-7-9-17(10-8-15)24-18(25)16-12-22-20(23-13-16)21-11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate?
methyl 4-[[2-(benzylamino)pyrimidine-5-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 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109255488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).