1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea

C28H31F2N5O4 — CID 137422969

IUPAC1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1-c1cnc(=O)[nH]c1
InChIInChI=1S/C28H31F2N5O4/c1-14-8-21(24(15-4-6-39-7-5-15)34-23(14)16-12-31-26(37)32-13-16)33-27(38)35-25-17-9-19(29)20(30)10-18(17)28(2,3)11-22(25)36/h8-10,12-13,15,22,25,36H,4-7,11H2,1-3H3,(H,31,32,37)(H2,33,35,38)/t22-,25-/m1/s1
InChIKeyFYKVGOSBIRWVHI-RCZVLFRGSA-N
MW539.58 g/mol
LogP4.22
Rot. Bonds4

About 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea

1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea (PubChem CID 137422969) has the molecular formula C28H31F2N5O4 and a molecular weight of 539.58 g/mol. Its IUPAC name is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea
PubChem CID137422969
Molecular FormulaC28H31F2N5O4
Molecular Weight539.58 g/mol
Exact Mass539.23
IUPAC Name1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1-c1cnc(=O)[nH]c1
InChIInChI=1S/C28H31F2N5O4/c1-14-8-21(24(15-4-6-39-7-5-15)34-23(14)16-12-31-26(37)32-13-16)33-27(38)35-25-17-9-19(29)20(30)10-18(17)28(2,3)11-22(25)36/h8-10,12-13,15,22,25,36H,4-7,11H2,1-3H3,(H,31,32,37)(H2,33,35,38)/t22-,25-/m1/s1
InChIKeyFYKVGOSBIRWVHI-RCZVLFRGSA-N
XLogP4.22
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea with MolForge

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Related Compounds

1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-phenyl-3-pyridinyl]urea
CID 137422929
US10399945, Example 39
CID 137422942
US10399945, Example 59
CID 137422946
US10399945, Example 49
CID 137422947
US10399945, Example 61b
CID 137422963
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[3-(hydroxymethyl)phenyl]-5-methyl-2-phenyl-3-pyridinyl]urea
CID 137422964
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-(hydroxymethyl)-5-methyl-2-phenyl-3-pyridinyl]urea
CID 137422966
US10399945, Example 17
CID 137422976
US10399945, Example 60
CID 137422983
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[6-(hydroxymethyl)-3-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea
CID 137422989
US10399945, Example 37a
CID 137422998
US10399945, Example 52
CID 137423013

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea (CID 137422969) is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea is Cc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1-c1cnc(=O)[nH]c1.
What is the InChIKey of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea?
The InChIKey is FYKVGOSBIRWVHI-RCZVLFRGSA-N. The full InChI is InChI=1S/C28H31F2N5O4/c1-14-8-21(24(15-4-6-39-7-5-15)34-23(14)16-12-31-26(37)32-13-16)33-27(38)35-25-17-9-19(29)20(30)10-18(17)28(2,3)11-22(25)36/h8-10,12-13,15,22,25,36H,4-7,11H2,1-3H3,(H,31,32,37)(H2,33,35,38)/t22-,25-/m1/s1.
What are the key properties of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea?
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea has a molecular weight of 539.58 g/mol, XLogP of 4.22, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-6-(2-oxo-1H-pyrimidin-5-yl)-3-pyridinyl]urea is sourced from PubChem (CID 137422969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).