methyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate

C28H32N4O8 — CID 174489207

IUPACmethyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate
SMILESCOCc1cc(C(=O)OC)ccc1Nc1ncc(C(=O)OC)c(Nc2ccc(C(=O)OC(C)(C)C)cc2OC)n1
InChIInChI=1S/C28H32N4O8/c1-28(2,3)40-25(34)17-9-11-21(22(13-17)37-5)30-23-19(26(35)39-7)14-29-27(32-23)31-20-10-8-16(24(33)38-6)12-18(20)15-36-4/h8-14H,15H2,1-7H3,(H2,29,30,31,32)
InChIKeyUPDXRHDYOVTAAW-UHFFFAOYSA-N
MW552.58 g/mol
LogP4.65
Rot. Bonds10

About methyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate

methyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate (PubChem CID 174489207) has the molecular formula C28H32N4O8 and a molecular weight of 552.58 g/mol. Its IUPAC name is methyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate
PubChem CID174489207
Molecular FormulaC28H32N4O8
Molecular Weight552.58 g/mol
Exact Mass552.22
IUPAC Namemethyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate
SMILESCOCc1cc(C(=O)OC)ccc1Nc1ncc(C(=O)OC)c(Nc2ccc(C(=O)OC(C)(C)C)cc2OC)n1
InChIInChI=1S/C28H32N4O8/c1-28(2,3)40-25(34)17-9-11-21(22(13-17)37-5)30-23-19(26(35)39-7)14-29-27(32-23)31-20-10-8-16(24(33)38-6)12-18(20)15-36-4/h8-14H,15H2,1-7H3,(H2,29,30,31,32)
InChIKeyUPDXRHDYOVTAAW-UHFFFAOYSA-N
XLogP4.65
TPSA147.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate (CID 174489207) is methyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate is COCc1cc(C(=O)OC)ccc1Nc1ncc(C(=O)OC)c(Nc2ccc(C(=O)OC(C)(C)C)cc2OC)n1.
What is the InChIKey of methyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate?
The InChIKey is UPDXRHDYOVTAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O8/c1-28(2,3)40-25(34)17-9-11-21(22(13-17)37-5)30-23-19(26(35)39-7)14-29-27(32-23)31-20-10-8-16(24(33)38-6)12-18(20)15-36-4/h8-14H,15H2,1-7H3,(H2,29,30,31,32).
What are the key properties of methyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate?
methyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate has a molecular weight of 552.58 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxycarbonyl-2-(methoxymethyl)anilino]-4-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 174489207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).