methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C20H18N4O3 — CID 109265533

IUPACmethyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc(C(=O)Nc3cccc(C)c3)cn2)cc1
InChIInChI=1S/C20H18N4O3/c1-13-4-3-5-17(10-13)23-18(25)15-11-21-20(22-12-15)24-16-8-6-14(7-9-16)19(26)27-2/h3-12H,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyAJQFBCWBSUMZLJ-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.57
Rot. Bonds5

About methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109265533) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109265533
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc(C(=O)Nc3cccc(C)c3)cn2)cc1
InChIInChI=1S/C20H18N4O3/c1-13-4-3-5-17(10-13)23-18(25)15-11-21-20(22-12-15)24-16-8-6-14(7-9-16)19(26)27-2/h3-12H,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyAJQFBCWBSUMZLJ-UHFFFAOYSA-N
XLogP3.57
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265476
2-(4-ethylanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265488
N-(3-bromophenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265641
2-(3-bromoanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265544
2-(3-fluoroanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265542
N-(3-chloro-4-methylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265603
N-(4-tert-butylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265594
N-(3-methylphenyl)-2-(2,4,6-trimethylanilino)pyrimidine-5-carboxamide
CID 109265493
methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269162
methyl 3-[[5-[(3-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269515
2-(4-acetylanilino)-N-(3-methoxyphenyl)pyrimidine-5-carboxamide
CID 109269511
2-methoxy-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 53337924

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109265533) is methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncc(C(=O)Nc3cccc(C)c3)cn2)cc1.
What is the InChIKey of methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is AJQFBCWBSUMZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-13-4-3-5-17(10-13)23-18(25)15-11-21-20(22-12-15)24-16-8-6-14(7-9-16)19(26)27-2/h3-12H,1-2H3,(H,23,25)(H,21,22,24).
What are the key properties of methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 362.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109265533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).