2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine

C27H22F4N4O — CID 20621769

IUPAC2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine
SMILESC/C=C/CCc1cnc(-c2cnc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)nc2)nc1
InChIInChI=1S/C27H22F4N4O/c1-3-5-6-7-16-12-32-26(33-13-16)17-14-34-27(35-15-17)20-9-8-18(22(28)24(20)30)19-10-11-21(36-4-2)25(31)23(19)29/h3,5,8-15H,4,6-7H2,1-2H3/b5-3+
InChIKeyFZHYTJXNVNWCRP-HWKANZROSA-N
MW494.49 g/mol
LogP6.73
Rot. Bonds8

About 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine

2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine (PubChem CID 20621769) has the molecular formula C27H22F4N4O and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine
PubChem CID20621769
Molecular FormulaC27H22F4N4O
Molecular Weight494.49 g/mol
Exact Mass494.17
IUPAC Name2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine
SMILESC/C=C/CCc1cnc(-c2cnc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)nc2)nc1
InChIInChI=1S/C27H22F4N4O/c1-3-5-6-7-16-12-32-26(33-13-16)17-14-34-27(35-15-17)20-9-8-18(22(28)24(20)30)19-10-11-21(36-4-2)25(31)23(19)29/h3,5,8-15H,4,6-7H2,1-2H3/b5-3+
InChIKeyFZHYTJXNVNWCRP-HWKANZROSA-N
XLogP6.73
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine?
The IUPAC name of 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine (CID 20621769) is 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine.
What is the SMILES notation for 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine?
The canonical SMILES for 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine is C/C=C/CCc1cnc(-c2cnc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)nc2)nc1.
What is the InChIKey of 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine?
The InChIKey is FZHYTJXNVNWCRP-HWKANZROSA-N. The full InChI is InChI=1S/C27H22F4N4O/c1-3-5-6-7-16-12-32-26(33-13-16)17-14-34-27(35-15-17)20-9-8-18(22(28)24(20)30)19-10-11-21(36-4-2)25(31)23(19)29/h3,5,8-15H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine?
2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine has a molecular weight of 494.49 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]pyrimidin-2-yl]pyrimidine is sourced from PubChem (CID 20621769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).