methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate

C20H19N3O3 — CID 68915808

IUPACmethyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)c(C)c1
InChIInChI=1S/C20H19N3O3/c1-13-10-14(20(24)26-3)8-9-16(13)23-19-11-17(21-12-22-19)15-6-4-5-7-18(15)25-2/h4-12H,1-3H3,(H,21,22,23)
InChIKeyPAGCNBJQECEONI-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.99
Rot. Bonds5

About methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate

methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate (PubChem CID 68915808) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate
PubChem CID68915808
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namemethyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)c(C)c1
InChIInChI=1S/C20H19N3O3/c1-13-10-14(20(24)26-3)8-9-16(13)23-19-11-17(21-12-22-19)15-6-4-5-7-18(15)25-2/h4-12H,1-3H3,(H,21,22,23)
InChIKeyPAGCNBJQECEONI-UHFFFAOYSA-N
XLogP3.99
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate with MolForge

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Related Compounds

2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde
CID 158811665
methyl 2-ethoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoate
CID 144580770
[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
CID 73335147
methyl 3-methoxy-4-(2-methylanilino)benzoate
CID 69185504
methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865178
[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate
CID 174930706
4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-N-pyrrolidin-3-ylbenzamide
CID 68915590
methyl 4-[(2-methoxybenzoyl)amino]-3-methylbenzoate
CID 36928114
3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide
CID 68911475
6-(2-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 82288708
3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine
CID 90656365
4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 68913236

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate (CID 68915808) is methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate is COC(=O)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)c(C)c1.
What is the InChIKey of methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate?
The InChIKey is PAGCNBJQECEONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-10-14(20(24)26-3)8-9-16(13)23-19-11-17(21-12-22-19)15-6-4-5-7-18(15)25-2/h4-12H,1-3H3,(H,21,22,23).
What are the key properties of methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate?
methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate has a molecular weight of 349.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate is sourced from PubChem (CID 68915808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).