methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate

C21H22N4O2 — CID 112879396

IUPACmethyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(NC(C)C)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C21H22N4O2/c1-14(2)22-18-13-19(25-20(24-18)15-8-5-4-6-9-15)23-17-11-7-10-16(12-17)21(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyRTWGCCACCKMFAS-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.49
Rot. Bonds6

About methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate

methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112879396) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112879396
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(NC(C)C)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C21H22N4O2/c1-14(2)22-18-13-19(25-20(24-18)15-8-5-4-6-9-15)23-17-11-7-10-16(12-17)21(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyRTWGCCACCKMFAS-UHFFFAOYSA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 112879265
methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate
CID 112880344
6-N-(3-methylphenyl)-2-phenyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112879366
methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate
CID 112859383
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
6-N-(2-methoxyphenyl)-2-phenyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112879380
1-[3-[[6-(cyclopentylamino)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112880078
6-N-(1,3-benzodioxol-5-yl)-2-phenyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112879405
methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855586
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112879681
6-(3-acetylanilino)-N-butan-2-yl-2-phenylpyrimidine-4-carboxamide
CID 112852608

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate (CID 112879396) is methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(NC(C)C)nc(-c3ccccc3)n2)c1.
What is the InChIKey of methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is RTWGCCACCKMFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14(2)22-18-13-19(25-20(24-18)15-8-5-4-6-9-15)23-17-11-7-10-16(12-17)21(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112879396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).