4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine

C38H38F4N4O2 — CID 102333922

IUPAC4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine
SMILESCCCCCCOc1c(F)c(-c2ccccn2)cc(-c2cc(-c3cc(-c4ccccn4)c(F)c(OCCCCCC)c3F)ncn2)c1F
InChIInChI=1S/C38H38F4N4O2/c1-3-5-7-13-19-47-37-33(39)25(29-15-9-11-17-43-29)21-27(35(37)41)31-23-32(46-24-45-31)28-22-26(30-16-10-12-18-44-30)34(40)38(36(28)42)48-20-14-8-6-4-2/h9-12,15-18,21-24H,3-8,13-14,19-20H2,1-2H3
InChIKeyHTMKXMKQWDUIEP-UHFFFAOYSA-N
MW658.74 g/mol
LogP10.41
Rot. Bonds16

About 4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine

4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine (PubChem CID 102333922) has the molecular formula C38H38F4N4O2 and a molecular weight of 658.74 g/mol. Its IUPAC name is 4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine
PubChem CID102333922
Molecular FormulaC38H38F4N4O2
Molecular Weight658.74 g/mol
Exact Mass658.29
IUPAC Name4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine
SMILESCCCCCCOc1c(F)c(-c2ccccn2)cc(-c2cc(-c3cc(-c4ccccn4)c(F)c(OCCCCCC)c3F)ncn2)c1F
InChIInChI=1S/C38H38F4N4O2/c1-3-5-7-13-19-47-37-33(39)25(29-15-9-11-17-43-29)21-27(35(37)41)31-23-32(46-24-45-31)28-22-26(30-16-10-12-18-44-30)34(40)38(36(28)42)48-20-14-8-6-4-2/h9-12,15-18,21-24H,3-8,13-14,19-20H2,1-2H3
InChIKeyHTMKXMKQWDUIEP-UHFFFAOYSA-N
XLogP10.41
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Zotiraciclib
CID 16739650
6-Ethyl-5-{3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149550
5-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10406636
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10429017
6-Ethyl-5-{3-[3-(Isoquinolin-5-Yl)-5-Methoxyphenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 71560296
(16E)-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739778
(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739835
(16E)-14-(pyridin-2-ylmethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739866
[2-Methoxy-6-(3-methoxy-phenyl)-pyrimidin-4-yl]-(2-pyridin-3-yl-ethyl)-amine
CID 53317523
4-[4-(3-Methoxyphenyl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 59244510
2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine
CID 166119761
4-{2-[2-(3-Methoxyphenyl)ethyl]phenoxy}butyl-4-(2''-pyrimidyl)piperazine
CID 25156413

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine (CID 102333922) is 4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine is CCCCCCOc1c(F)c(-c2ccccn2)cc(-c2cc(-c3cc(-c4ccccn4)c(F)c(OCCCCCC)c3F)ncn2)c1F.
What is the InChIKey of 4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is HTMKXMKQWDUIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F4N4O2/c1-3-5-7-13-19-47-37-33(39)25(29-15-9-11-17-43-29)21-27(35(37)41)31-23-32(46-24-45-31)28-22-26(30-16-10-12-18-44-30)34(40)38(36(28)42)48-20-14-8-6-4-2/h9-12,15-18,21-24H,3-8,13-14,19-20H2,1-2H3.
What are the key properties of 4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine?
4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 658.74 g/mol, XLogP of 10.41, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(2,4-difluoro-3-hexoxy-5-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 102333922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).