phenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate

C32H27N5O8S — CID 54178359

IUPACphenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(C(=O)OCC(=O)c3ccccc3)c2)nc1OC
InChIInChI=1S/C32H27N5O8S/c1-20-13-14-27(34-18-20)46(40,41)37-30-28(45-26-12-8-7-11-25(26)42-2)31(43-3)36-29(35-30)22-15-16-33-23(17-22)32(39)44-19-24(38)21-9-5-4-6-10-21/h4-18H,19H2,1-3H3,(H,35,36,37)
InChIKeyPAAPPCPERPUATR-UHFFFAOYSA-N
MW641.66 g/mol
LogP4.89
Rot. Bonds12

About phenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate

phenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate (PubChem CID 54178359) has the molecular formula C32H27N5O8S and a molecular weight of 641.66 g/mol. Its IUPAC name is phenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namephenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate
PubChem CID54178359
Molecular FormulaC32H27N5O8S
Molecular Weight641.66 g/mol
Exact Mass641.16
IUPAC Namephenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(C(=O)OCC(=O)c3ccccc3)c2)nc1OC
InChIInChI=1S/C32H27N5O8S/c1-20-13-14-27(34-18-20)46(40,41)37-30-28(45-26-12-8-7-11-25(26)42-2)31(43-3)36-29(35-30)22-15-16-33-23(17-22)32(39)44-19-24(38)21-9-5-4-6-10-21/h4-18H,19H2,1-3H3,(H,35,36,37)
InChIKeyPAAPPCPERPUATR-UHFFFAOYSA-N
XLogP4.89
TPSA168.79 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.66
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate?
The IUPAC name of phenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate (CID 54178359) is phenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for phenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate?
The canonical SMILES for phenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(C(=O)OCC(=O)c3ccccc3)c2)nc1OC.
What is the InChIKey of phenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate?
The InChIKey is PAAPPCPERPUATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O8S/c1-20-13-14-27(34-18-20)46(40,41)37-30-28(45-26-12-8-7-11-25(26)42-2)31(43-3)36-29(35-30)22-15-16-33-23(17-22)32(39)44-19-24(38)21-9-5-4-6-10-21/h4-18H,19H2,1-3H3,(H,35,36,37).
What are the key properties of phenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate?
phenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate has a molecular weight of 641.66 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 54178359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).