4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine

C20H23F2N3O2 — CID 135246841

IUPAC4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine
SMILESCC/C=C\C(OC)=C(/CC)c1cncnc1Oc1cnc(C(F)F)c(C)c1
InChIInChI=1S/C20H23F2N3O2/c1-5-7-8-17(26-4)15(6-2)16-11-23-12-25-20(16)27-14-9-13(3)18(19(21)22)24-10-14/h7-12,19H,5-6H2,1-4H3/b8-7-,17-15-
InChIKeyYIWCCVILJNGFCE-DMMNKWGDSA-N
MW375.42 g/mol
LogP5.64
Rot. Bonds8

About 4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine

4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine (PubChem CID 135246841) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine.

Molecular Properties

Compound Name4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine
PubChem CID135246841
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine
SMILESCC/C=C\C(OC)=C(/CC)c1cncnc1Oc1cnc(C(F)F)c(C)c1
InChIInChI=1S/C20H23F2N3O2/c1-5-7-8-17(26-4)15(6-2)16-11-23-12-25-20(16)27-14-9-13(3)18(19(21)22)24-10-14/h7-12,19H,5-6H2,1-4H3/b8-7-,17-15-
InChIKeyYIWCCVILJNGFCE-DMMNKWGDSA-N
XLogP5.64
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine
CID 135246831
[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid
CID 177254543
5-bromo-2-(difluoromethyl)-3-methylpyridine
CID 130095050
6-(difluoromethyl)-5-methylpyridine-3-carbonitrile
CID 130095854
[4-(3-fluoro-4-methylphenoxy)pyrimidin-5-yl]methanamine
CID 114217237
4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]methyl]-5-(5-ethyl-2,4-difluorophenyl)pyrimidine
CID 135246736
methyl 6-(difluoromethyl)-3-iodo-5-methylpyridine-2-carboxylate
CID 130086271
4-[(Z)-but-1-enyl]-5-[(Z)-but-2-en-2-yl]pyrimidine
CID 156844926
4-naphthalen-2-yloxypyrimidine-5-carboxamide
CID 142992630
methyl 4-(2-fluorophenoxy)pyrimidine-5-carboxylate
CID 114213821
methyl 2-[6-(difluoromethyl)-2-methoxy-5-methyl-3-pyridinyl]acetate
CID 133100382
5-iodo-4-[(6-methyl-3-pyridinyl)oxy]pyrimidine
CID 66321198

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine?
The IUPAC name of 4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine (CID 135246841) is 4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine.
What is the SMILES notation for 4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine?
The canonical SMILES for 4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine is CC/C=C\C(OC)=C(/CC)c1cncnc1Oc1cnc(C(F)F)c(C)c1.
What is the InChIKey of 4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine?
The InChIKey is YIWCCVILJNGFCE-DMMNKWGDSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-5-7-8-17(26-4)15(6-2)16-11-23-12-25-20(16)27-14-9-13(3)18(19(21)22)24-10-14/h7-12,19H,5-6H2,1-4H3/b8-7-,17-15-.
What are the key properties of 4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine?
4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine has a molecular weight of 375.42 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxy]-5-[(3Z,5Z)-4-methoxyocta-3,5-dien-3-yl]pyrimidine is sourced from PubChem (CID 135246841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).