6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide

C20H16BrF2N3O5 — CID 126715340

IUPAC6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide
SMILESO=C(Nc1ccn(C2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C20H16BrF2N3O5/c21-13-4-3-10-7-12(2-1-11(10)8-13)17(29)24-15-5-6-26(19(30)25-15)18-20(22,23)16(28)14(9-27)31-18/h1-8,14,16,18,27-28H,9H2,(H,24,25,29,30)/t14-,16-,18?/m1/s1
InChIKeyFBRAJZCOGOMHKJ-CMCURQENSA-N
MW496.26 g/mol
LogP2.30
Rot. Bonds4

About 6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide

6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide (PubChem CID 126715340) has the molecular formula C20H16BrF2N3O5 and a molecular weight of 496.26 g/mol. Its IUPAC name is 6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide
PubChem CID126715340
Molecular FormulaC20H16BrF2N3O5
Molecular Weight496.26 g/mol
Exact Mass495.02
IUPAC Name6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide
SMILESO=C(Nc1ccn(C2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C20H16BrF2N3O5/c21-13-4-3-10-7-12(2-1-11(10)8-13)17(29)24-15-5-6-26(19(30)25-15)18-20(22,23)16(28)14(9-27)31-18/h1-8,14,16,18,27-28H,9H2,(H,24,25,29,30)/t14-,16-,18?/m1/s1
InChIKeyFBRAJZCOGOMHKJ-CMCURQENSA-N
XLogP2.30
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.26
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 90428244
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 118356552
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide
CID 140703565
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4-dihydro-2H-chromene-7-carboxamide
CID 90436326
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-1,3-benzodioxole-5-carboxamide
CID 140703537
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide
CID 140703548
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 157055098
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methylpyridine-3-carboxamide
CID 151650088
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methoxy-5-methylbenzamide
CID 161308061
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,5-dimethoxy-4-methylbenzamide
CID 161308062
N-[1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 144625625

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide?
The IUPAC name of 6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide (CID 126715340) is 6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide?
The canonical SMILES for 6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide is O=C(Nc1ccn(C2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide?
The InChIKey is FBRAJZCOGOMHKJ-CMCURQENSA-N. The full InChI is InChI=1S/C20H16BrF2N3O5/c21-13-4-3-10-7-12(2-1-11(10)8-13)17(29)24-15-5-6-26(19(30)25-15)18-20(22,23)16(28)14(9-27)31-18/h1-8,14,16,18,27-28H,9H2,(H,24,25,29,30)/t14-,16-,18?/m1/s1.
What are the key properties of 6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide?
6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide has a molecular weight of 496.26 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 126715340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).