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

C27H27ClF2N4O — CID 67778287

IUPAC2-tert-butyl-4-[5-chloro-4-[4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine
SMILESCC1=CC(OCc2ccc(F)cc2F)=C(C)CN1c1cc(-c2ccnc(C(C)(C)C)n2)ncc1Cl
InChIInChI=1S/C27H27ClF2N4O/c1-16-14-34(17(2)10-25(16)35-15-18-6-7-19(29)11-21(18)30)24-12-23(32-13-20(24)28)22-8-9-31-26(33-22)27(3,4)5/h6-13H,14-15H2,1-5H3
InChIKeyIJAAFINCZRHHFO-UHFFFAOYSA-N
MW496.99 g/mol
LogP6.98
Rot. Bonds5

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

2-tert-butyl-4-[5-chloro-4-[4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine (PubChem CID 67778287) has the molecular formula C27H27ClF2N4O and a molecular weight of 496.99 g/mol. Its IUPAC name is 2-tert-butyl-4-[5-chloro-4-[4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[5-chloro-4-[4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine
PubChem CID67778287
Molecular FormulaC27H27ClF2N4O
Molecular Weight496.99 g/mol
Exact Mass496.18
IUPAC Name2-tert-butyl-4-[5-chloro-4-[4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine
SMILESCC1=CC(OCc2ccc(F)cc2F)=C(C)CN1c1cc(-c2ccnc(C(C)(C)C)n2)ncc1Cl
InChIInChI=1S/C27H27ClF2N4O/c1-16-14-34(17(2)10-25(16)35-15-18-6-7-19(29)11-21(18)30)24-12-23(32-13-20(24)28)22-8-9-31-26(33-22)27(3,4)5/h6-13H,14-15H2,1-5H3
InChIKeyIJAAFINCZRHHFO-UHFFFAOYSA-N
XLogP6.98
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 56.98
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-[4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-[5-chloro-4-[4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine (CID 67778287) is 2-tert-butyl-4-[5-chloro-4-[4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[5-chloro-4-[4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-[5-chloro-4-[4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine is CC1=CC(OCc2ccc(F)cc2F)=C(C)CN1c1cc(-c2ccnc(C(C)(C)C)n2)ncc1Cl.
What is the InChIKey of 2-tert-butyl-4-[5-chloro-4-[4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine?
The InChIKey is IJAAFINCZRHHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N4O/c1-16-14-34(17(2)10-25(16)35-15-18-6-7-19(29)11-21(18)30)24-12-23(32-13-20(24)28)22-8-9-31-26(33-22)27(3,4)5/h6-13H,14-15H2,1-5H3.
What are the key properties of 2-tert-butyl-4-[5-chloro-4-[4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine?
2-tert-butyl-4-[5-chloro-4-[4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine has a molecular weight of 496.99 g/mol, XLogP of 6.98, 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-[4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-2H-pyridin-1-yl]-2-pyridinyl]pyrimidine is sourced from PubChem (CID 67778287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).