(4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione

C18H12N2O5 — CID 2476563

IUPAC(4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione
SMILESO=C1Nc2c(c(=O)oc3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C18H12N2O5/c21-17-14-15(9-5-6-12-13(7-9)24-8-23-12)19-18(22)20-16(14)10-3-1-2-4-11(10)25-17/h1-7,15H,8H2,(H2,19,20,22)/t15-/m1/s1
InChIKeyMWVHGZKXKNUWJB-OAHLLOKOSA-N
MW336.30 g/mol
LogP2.75
Rot. Bonds1

About (4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione

(4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione (PubChem CID 2476563) has the molecular formula C18H12N2O5 and a molecular weight of 336.30 g/mol. Its IUPAC name is (4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione
PubChem CID2476563
Molecular FormulaC18H12N2O5
Molecular Weight336.30 g/mol
Exact Mass336.07
IUPAC Name(4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione
SMILESO=C1Nc2c(c(=O)oc3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C18H12N2O5/c21-17-14-15(9-5-6-12-13(7-9)24-8-23-12)19-18(22)20-16(14)10-3-1-2-4-11(10)25-17/h1-7,15H,8H2,(H2,19,20,22)/t15-/m1/s1
InChIKeyMWVHGZKXKNUWJB-OAHLLOKOSA-N
XLogP2.75
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037809
methyl 3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972961
4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
CID 11567375
3-(1,3-benzodioxol-5-yl)-4-oxo-N-phenyl-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 71827009
4-amino-5-(1,3-benzodioxol-5-yl)-1,5-dihydroimidazol-2-one
CID 79962095
2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
CID 101461194
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 11631043
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099408
cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099491
2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7184217
2-phenylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3093025

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione (CID 2476563) is (4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione is O=C1Nc2c(c(=O)oc3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1.
What is the InChIKey of (4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione?
The InChIKey is MWVHGZKXKNUWJB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H12N2O5/c21-17-14-15(9-5-6-12-13(7-9)24-8-23-12)19-18(22)20-16(14)10-3-1-2-4-11(10)25-17/h1-7,15H,8H2,(H2,19,20,22)/t15-/m1/s1.
What are the key properties of (4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione?
(4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione has a molecular weight of 336.30 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione is sourced from PubChem (CID 2476563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).