1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one

C26H23ClF2N4O2 — CID 67776896

IUPAC1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccnc(-c2ccnc(C(C)(C)C)n2)c1
InChIInChI=1S/C26H23ClF2N4O2/c1-15-11-22(35-14-16-5-6-17(28)12-19(16)29)23(27)24(34)33(15)18-7-9-30-21(13-18)20-8-10-31-25(32-20)26(2,3)4/h5-13H,14H2,1-4H3
InChIKeyXRPYRPINPNPOQQ-UHFFFAOYSA-N
MW496.95 g/mol
LogP5.81
Rot. Bonds5

About 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one

1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 67776896) has the molecular formula C26H23ClF2N4O2 and a molecular weight of 496.95 g/mol. Its IUPAC name is 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
PubChem CID67776896
Molecular FormulaC26H23ClF2N4O2
Molecular Weight496.95 g/mol
Exact Mass496.15
IUPAC Name1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccnc(-c2ccnc(C(C)(C)C)n2)c1
InChIInChI=1S/C26H23ClF2N4O2/c1-15-11-22(35-14-16-5-6-17(28)12-19(16)29)23(27)24(34)33(15)18-7-9-30-21(13-18)20-8-10-31-25(32-20)26(2,3)4/h5-13H,14H2,1-4H3
InChIKeyXRPYRPINPNPOQQ-UHFFFAOYSA-N
XLogP5.81
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (CID 67776896) is 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccnc(-c2ccnc(C(C)(C)C)n2)c1.
What is the InChIKey of 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is XRPYRPINPNPOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N4O2/c1-15-11-22(35-14-16-5-6-17(28)12-19(16)29)23(27)24(34)33(15)18-7-9-30-21(13-18)20-8-10-31-25(32-20)26(2,3)4/h5-13H,14H2,1-4H3.
What are the key properties of 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 496.95 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 67776896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).