methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate

C20H19N5O3 — CID 143285064

IUPACmethyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCNC(=O)c1cnc(Nc2ccc(C(=O)OC)cc2)nc1Nc1ccccc1
InChIInChI=1S/C20H19N5O3/c1-21-18(26)16-12-22-20(25-17(16)23-14-6-4-3-5-7-14)24-15-10-8-13(9-11-15)19(27)28-2/h3-12H,1-2H3,(H,21,26)(H2,22,23,24,25)
InChIKeyTVLFUFVKVRMCEL-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.11
Rot. Bonds6

About methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate

methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 143285064) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate
PubChem CID143285064
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Namemethyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCNC(=O)c1cnc(Nc2ccc(C(=O)OC)cc2)nc1Nc1ccccc1
InChIInChI=1S/C20H19N5O3/c1-21-18(26)16-12-22-20(25-17(16)23-14-6-4-3-5-7-14)24-15-10-8-13(9-11-15)19(27)28-2/h3-12H,1-2H3,(H,21,26)(H2,22,23,24,25)
InChIKeyTVLFUFVKVRMCEL-UHFFFAOYSA-N
XLogP3.11
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate (CID 143285064) is methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate is CNC(=O)c1cnc(Nc2ccc(C(=O)OC)cc2)nc1Nc1ccccc1.
What is the InChIKey of methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is TVLFUFVKVRMCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-21-18(26)16-12-22-20(25-17(16)23-14-6-4-3-5-7-14)24-15-10-8-13(9-11-15)19(27)28-2/h3-12H,1-2H3,(H,21,26)(H2,22,23,24,25).
What are the key properties of methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 377.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 143285064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).