(7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione

C18H21F2N3O2 — CID 129168841

IUPAC(7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESC=C(/C=C(F)\C(F)=C/C)[C@H]1CCc2c([nH]c(=O)n(C3CCC3)c2=O)N1
InChIInChI=1S/C18H21F2N3O2/c1-3-13(19)14(20)9-10(2)15-8-7-12-16(21-15)22-18(25)23(17(12)24)11-5-4-6-11/h3,9,11,15,21H,2,4-8H2,1H3,(H,22,25)/b13-3+,14-9+/t15-/m1/s1
InChIKeyYIDUIFILINCAPS-XYGKNVBKSA-N
MW349.38 g/mol
LogP3.27
Rot. Bonds4

About (7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione

(7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 129168841) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is (7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID129168841
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name(7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESC=C(/C=C(F)\C(F)=C/C)[C@H]1CCc2c([nH]c(=O)n(C3CCC3)c2=O)N1
InChIInChI=1S/C18H21F2N3O2/c1-3-13(19)14(20)9-10(2)15-8-7-12-16(21-15)22-18(25)23(17(12)24)11-5-4-6-11/h3,9,11,15,21H,2,4-8H2,1H3,(H,22,25)/b13-3+,14-9+/t15-/m1/s1
InChIKeyYIDUIFILINCAPS-XYGKNVBKSA-N
XLogP3.27
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

(7S)-3-cyclohexyl-7-sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 39847871
N'-(3-cyclohexyl-2,4-dioxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-7-yl)benzohydrazide
CID 45133447
(7S)-3-cyclohexyl-7-(4-methoxyanilino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 39847813
(6S,7S)-3-cyclohexyl-6-fluoro-7-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 158911810
(7R)-3-cyclohexyl-7-phenoxy-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 51700893
(7S)-3-cyclohexyl-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 51700698
3-cyclohexyl-1,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidine-2,4-dione
CID 70553864
3-cyclobutyl-6-methyl-1H-pyrimidine-2,4-dione
CID 69179314
3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione;pyrimidine
CID 70499128
1-cyclohexyl-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 40805408
3-cyclopentyl-6-propyl-1H-pyrimidine-2,4-dione
CID 154109395
N-(3-cyclopentyl-2,4-dioxo-1H-quinazolin-6-yl)acetamide
CID 155533320

Frequently Asked Questions

What is the IUPAC name of (7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of (7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione (CID 129168841) is (7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for (7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for (7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione is C=C(/C=C(F)\C(F)=C/C)[C@H]1CCc2c([nH]c(=O)n(C3CCC3)c2=O)N1.
What is the InChIKey of (7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is YIDUIFILINCAPS-XYGKNVBKSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-3-13(19)14(20)9-10(2)15-8-7-12-16(21-15)22-18(25)23(17(12)24)11-5-4-6-11/h3,9,11,15,21H,2,4-8H2,1H3,(H,22,25)/b13-3+,14-9+/t15-/m1/s1.
What are the key properties of (7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
(7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 349.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-cyclobutyl-7-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129168841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).