methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate

C21H22N4O2 — CID 112865514

IUPACmethyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(Nc2ccccc2C(C)C)ncn1
InChIInChI=1S/C21H22N4O2/c1-14(2)15-8-4-6-10-17(15)24-19-12-20(23-13-22-19)25-18-11-7-5-9-16(18)21(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyWJWQRRQRXKBJBV-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.87
Rot. Bonds6

About methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate

methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112865514) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112865514
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(Nc2ccccc2C(C)C)ncn1
InChIInChI=1S/C21H22N4O2/c1-14(2)15-8-4-6-10-17(15)24-19-12-20(23-13-22-19)25-18-11-7-5-9-16(18)21(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyWJWQRRQRXKBJBV-UHFFFAOYSA-N
XLogP4.87
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195071
methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865516
methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855585
methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866294
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
methyl 2-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865413
methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340901
N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865512
1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865510
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794
ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112855434
N-(4-methoxyphenyl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109357562

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate (CID 112865514) is methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(Nc2ccccc2C(C)C)ncn1.
What is the InChIKey of methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is WJWQRRQRXKBJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14(2)15-8-4-6-10-17(15)24-19-12-20(23-13-22-19)25-18-11-7-5-9-16(18)21(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112865514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).