(4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione

C10H13BrN2O3 — CID 11033553

IUPAC(4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione
SMILESCN1C(=O)N(C)[C@H]2OC/C(=C\Br)[C@@]2(C)C1=O
InChIInChI=1S/C10H13BrN2O3/c1-10-6(4-11)5-16-8(10)13(3)9(15)12(2)7(10)14/h4,8H,5H2,1-3H3/b6-4+/t8-,10-/m0/s1
InChIKeyOIPVJSVCDIWKTH-KMPJEGIHSA-N
MW289.13 g/mol
LogP1.15
Rot. Bonds

About (4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione

(4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione (PubChem CID 11033553) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is (4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione
PubChem CID11033553
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name(4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione
SMILESCN1C(=O)N(C)[C@H]2OC/C(=C\Br)[C@@]2(C)C1=O
InChIInChI=1S/C10H13BrN2O3/c1-10-6(4-11)5-16-8(10)13(3)9(15)12(2)7(10)14/h4,8H,5H2,1-3H3/b6-4+/t8-,10-/m0/s1
InChIKeyOIPVJSVCDIWKTH-KMPJEGIHSA-N
XLogP1.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,6R)-2,4,6-trimethyl-7,7-diphenyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione
CID 102466386
6-hydroxy-1,3,5,5-tetramethyl-1,3-diazinane-2,4-dione
CID 135040297
(5S,6R)-5,6-dihydroxy-1,3,5-trimethyl-1,3-diazinane-2,4-dione
CID 102238626
(1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione
CID 11462899
(1R,6S)-2,4-dimethyl-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
CID 101042940
2,4,7,7,8,8-hexamethyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione
CID 23044137
(5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione
CID 7333015
(5S,6S)-5-decyl-1,3,5-trimethyl-6-prop-2-enyl-1,3-diazinane-2,4-dione
CID 102226327
(3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 57329903
3-bromo-1,5,5-trimethylimidazolidine-2,4-dione
CID 20663865
5,5-dihydroxy-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1201402
2,4-dimethyl-2,4-diazabicyclo[5.1.0]octane-3,5-dione
CID 143367578

Frequently Asked Questions

What is the IUPAC name of (4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of (4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione (CID 11033553) is (4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione is CN1C(=O)N(C)[C@H]2OC/C(=C\Br)[C@@]2(C)C1=O.
What is the InChIKey of (4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is OIPVJSVCDIWKTH-KMPJEGIHSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-10-6(4-11)5-16-8(10)13(3)9(15)12(2)7(10)14/h4,8H,5H2,1-3H3/b6-4+/t8-,10-/m0/s1.
What are the key properties of (4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione?
(4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 289.13 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5Z,7aS)-5-(bromomethylidene)-1,3,4a-trimethyl-7aH-furo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11033553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).