methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate

C21H23N3O4S — CID 58775388

IUPACmethyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate
SMILESCCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(C(=O)OC)c(OC)c1
InChIInChI=1S/C21H23N3O4S/c1-6-14-12(2)22-20(17-9-10-18(27-4)29-17)24-19(14)23-13-7-8-15(21(25)28-5)16(11-13)26-3/h7-11H,6H2,1-5H3,(H,22,23,24)
InChIKeyLWFCFSROHNDAMH-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.62
Rot. Bonds7

About methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate

methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate (PubChem CID 58775388) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate
PubChem CID58775388
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namemethyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate
SMILESCCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(C(=O)OC)c(OC)c1
InChIInChI=1S/C21H23N3O4S/c1-6-14-12(2)22-20(17-9-10-18(27-4)29-17)24-19(14)23-13-7-8-15(21(25)28-5)16(11-13)26-3/h7-11H,6H2,1-5H3,(H,22,23,24)
InChIKeyLWFCFSROHNDAMH-UHFFFAOYSA-N
XLogP4.62
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate with MolForge

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Related Compounds

2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775437
4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 58775516
4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775384
2-[4-[[5-ethyl-2-(4-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775424
2-[4-[[2-[5-(dimethylcarbamoyl)thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775610
4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide
CID 58775370
2-[4-[[2-[5-(4-methoxyphenoxy)thiophen-2-yl]-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775422
4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid
CID 143331746
[[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate
CID 167222216
methyl 2-methoxy-4-(pyridin-3-ylamino)benzoate
CID 23068205
2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775576
methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
CID 66980936

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate?
The IUPAC name of methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate (CID 58775388) is methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate is CCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(C(=O)OC)c(OC)c1.
What is the InChIKey of methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate?
The InChIKey is LWFCFSROHNDAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-6-14-12(2)22-20(17-9-10-18(27-4)29-17)24-19(14)23-13-7-8-15(21(25)28-5)16(11-13)26-3/h7-11H,6H2,1-5H3,(H,22,23,24).
What are the key properties of methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate?
methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate has a molecular weight of 413.50 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate is sourced from PubChem (CID 58775388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).