5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine

C27H29F2N3O — CID 20621891

IUPAC5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine
SMILESC=CCCc1cnc(-c2ccc(C3CCC(c4ccc(OCC)c(F)c4F)CC3)nc2)nc1
InChIInChI=1S/C27H29F2N3O/c1-3-5-6-18-15-31-27(32-16-18)21-11-13-23(30-17-21)20-9-7-19(8-10-20)22-12-14-24(33-4-2)26(29)25(22)28/h3,11-17,19-20H,1,4-10H2,2H3
InChIKeyCKBRTYJZLYYSKN-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.78
Rot. Bonds8

About 5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine

5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine (PubChem CID 20621891) has the molecular formula C27H29F2N3O and a molecular weight of 449.55 g/mol. Its IUPAC name is 5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine
PubChem CID20621891
Molecular FormulaC27H29F2N3O
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine
SMILESC=CCCc1cnc(-c2ccc(C3CCC(c4ccc(OCC)c(F)c4F)CC3)nc2)nc1
InChIInChI=1S/C27H29F2N3O/c1-3-5-6-18-15-31-27(32-16-18)21-11-13-23(30-17-21)20-9-7-19(8-10-20)22-12-14-24(33-4-2)26(29)25(22)28/h3,11-17,19-20H,1,4-10H2,2H3
InChIKeyCKBRTYJZLYYSKN-UHFFFAOYSA-N
XLogP6.78
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Zotiraciclib
CID 16739650
6-Ethyl-5-{3-[2-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149549
6-Ethyl-5-{3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149550
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
Pyrimidine, 5-hexyl-2-[4-(nonyloxy)phenyl]-
CID 3084983
6-Ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 71525312
5-[3-(3-Methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
CID 71560291
3-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 9976219
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10384316
5-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10406636
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10429017
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 10429018

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine?
The IUPAC name of 5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine (CID 20621891) is 5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine.
What is the SMILES notation for 5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine?
The canonical SMILES for 5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine is C=CCCc1cnc(-c2ccc(C3CCC(c4ccc(OCC)c(F)c4F)CC3)nc2)nc1.
What is the InChIKey of 5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine?
The InChIKey is CKBRTYJZLYYSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O/c1-3-5-6-18-15-31-27(32-16-18)21-11-13-23(30-17-21)20-9-7-19(8-10-20)22-12-14-24(33-4-2)26(29)25(22)28/h3,11-17,19-20H,1,4-10H2,2H3.
What are the key properties of 5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine?
5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine has a molecular weight of 449.55 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3-pyridinyl]pyrimidine is sourced from PubChem (CID 20621891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).