2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine

C26H24Cl2F2N4O — CID 67777477

IUPAC2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine
SMILESCC1=CC(OCc2ccc(F)cc2F)=C(Cl)CN1c1cc(-c2ccnc(C(C)(C)C)n2)ncc1Cl
InChIInChI=1S/C26H24Cl2F2N4O/c1-15-9-24(35-14-16-5-6-17(29)10-20(16)30)19(28)13-34(15)23-11-22(32-12-18(23)27)21-7-8-31-25(33-21)26(2,3)4/h5-12H,13-14H2,1-4H3
InChIKeyHSDHPTYDXIVKCQ-UHFFFAOYSA-N
MW517.41 g/mol
LogP7.16
Rot. Bonds5

About 2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine

2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine (PubChem CID 67777477) has the molecular formula C26H24Cl2F2N4O and a molecular weight of 517.41 g/mol. Its IUPAC name is 2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine
PubChem CID67777477
Molecular FormulaC26H24Cl2F2N4O
Molecular Weight517.41 g/mol
Exact Mass516.13
IUPAC Name2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine
SMILESCC1=CC(OCc2ccc(F)cc2F)=C(Cl)CN1c1cc(-c2ccnc(C(C)(C)C)n2)ncc1Cl
InChIInChI=1S/C26H24Cl2F2N4O/c1-15-9-24(35-14-16-5-6-17(29)10-20(16)30)19(28)13-34(15)23-11-22(32-12-18(23)27)21-7-8-31-25(33-21)26(2,3)4/h5-12H,13-14H2,1-4H3
InChIKeyHSDHPTYDXIVKCQ-UHFFFAOYSA-N
XLogP7.16
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine (CID 67777477) is 2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine is CC1=CC(OCc2ccc(F)cc2F)=C(Cl)CN1c1cc(-c2ccnc(C(C)(C)C)n2)ncc1Cl.
What is the InChIKey of 2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine?
The InChIKey is HSDHPTYDXIVKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F2N4O/c1-15-9-24(35-14-16-5-6-17(29)10-20(16)30)19(28)13-34(15)23-11-22(32-12-18(23)27)21-7-8-31-25(33-21)26(2,3)4/h5-12H,13-14H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine?
2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine has a molecular weight of 517.41 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[5-chloro-4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine is sourced from PubChem (CID 67777477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).