methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate

C20H18N4O4 — CID 112905874

IUPACmethyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(Nc3ccccc3C(=O)OC)n2)cc1
InChIInChI=1S/C20H18N4O4/c1-27-18(25)13-7-9-14(10-8-13)22-17-11-12-21-20(24-17)23-16-6-4-3-5-15(16)19(26)28-2/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyNLGRNDSRSODXJT-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.54
Rot. Bonds6

About methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate

methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112905874) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112905874
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Namemethyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(Nc3ccccc3C(=O)OC)n2)cc1
InChIInChI=1S/C20H18N4O4/c1-27-18(25)13-7-9-14(10-8-13)22-17-11-12-21-20(24-17)23-16-6-4-3-5-15(16)19(26)28-2/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyNLGRNDSRSODXJT-UHFFFAOYSA-N
XLogP3.54
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905194
methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903365
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594
methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905974
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112904133
methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905116
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate (CID 112905874) is methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2ccnc(Nc3ccccc3C(=O)OC)n2)cc1.
What is the InChIKey of methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is NLGRNDSRSODXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-27-18(25)13-7-9-14(10-8-13)22-17-11-12-21-20(24-17)23-16-6-4-3-5-15(16)19(26)28-2/h3-12H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 378.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112905874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).