4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine

C27H25N5O7S — CID 57084840

IUPAC4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine
SMILESC=C(C)c1ccc(N(c2nc(-c3ccnc(C(=O)OC)c3)nc(OC)c2Oc2ccccc2OC)S(=O)O)nc1
InChIInChI=1S/C27H25N5O7S/c1-16(2)18-10-11-22(29-15-18)32(40(34)35)25-23(39-21-9-7-6-8-20(21)36-3)26(37-4)31-24(30-25)17-12-13-28-19(14-17)27(33)38-5/h6-15H,1H2,2-5H3,(H,34,35)
InChIKeyWSRGEGCLPUMFOD-UHFFFAOYSA-N
MW563.59 g/mol
LogP4.84
Rot. Bonds10

About 4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine

4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine (PubChem CID 57084840) has the molecular formula C27H25N5O7S and a molecular weight of 563.59 g/mol. Its IUPAC name is 4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine.

Molecular Properties

Compound Name4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine
PubChem CID57084840
Molecular FormulaC27H25N5O7S
Molecular Weight563.59 g/mol
Exact Mass563.15
IUPAC Name4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine
SMILESC=C(C)c1ccc(N(c2nc(-c3ccnc(C(=O)OC)c3)nc(OC)c2Oc2ccccc2OC)S(=O)O)nc1
InChIInChI=1S/C27H25N5O7S/c1-16(2)18-10-11-22(29-15-18)32(40(34)35)25-23(39-21-9-7-6-8-20(21)36-3)26(37-4)31-24(30-25)17-12-13-28-19(14-17)27(33)38-5/h6-15H,1H2,2-5H3,(H,34,35)
InChIKeyWSRGEGCLPUMFOD-UHFFFAOYSA-N
XLogP4.84
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine?
The IUPAC name of 4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine (CID 57084840) is 4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine.
What is the SMILES notation for 4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine?
The canonical SMILES for 4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine is C=C(C)c1ccc(N(c2nc(-c3ccnc(C(=O)OC)c3)nc(OC)c2Oc2ccccc2OC)S(=O)O)nc1.
What is the InChIKey of 4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine?
The InChIKey is WSRGEGCLPUMFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O7S/c1-16(2)18-10-11-22(29-15-18)32(40(34)35)25-23(39-21-9-7-6-8-20(21)36-3)26(37-4)31-24(30-25)17-12-13-28-19(14-17)27(33)38-5/h6-15H,1H2,2-5H3,(H,34,35).
What are the key properties of 4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine?
4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine has a molecular weight of 563.59 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-methoxycarbonyl-4-pyridinyl)-5-(2-methoxyphenoxy)-6-[(5-prop-1-en-2-yl-2-pyridinyl)-sulfinoamino]pyrimidine is sourced from PubChem (CID 57084840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).