(5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione

C20H19N3O5 — CID 1085042

IUPAC(5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O5/c1-20(2)6-10-15(11(24)7-20)14(9-3-4-12-13(5-9)28-8-27-12)16-17(21-10)22-19(26)23-18(16)25/h3-5,14H,6-8H2,1-2H3,(H3,21,22,23,25,26)/t14-/m0/s1
InChIKeyNRCPBDBNUZDAEB-AWEZNQCLSA-N
MW381.39 g/mol
LogP1.99
Rot. Bonds1

About (5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione

(5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 1085042) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID1085042
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name(5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O5/c1-20(2)6-10-15(11(24)7-20)14(9-3-4-12-13(5-9)28-8-27-12)16-17(21-10)22-19(26)23-18(16)25/h3-5,14H,6-8H2,1-2H3,(H3,21,22,23,25,26)/t14-/m0/s1
InChIKeyNRCPBDBNUZDAEB-AWEZNQCLSA-N
XLogP1.99
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione with MolForge

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Related Compounds

(5S)-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1373120
5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 51045364
(5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7248128
(4S)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878019
(5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172513
(4R)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7075014
11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one
CID 177433699
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 11631043
8,8-dimethyl-5-(5-nitrofuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 5236074
5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2815050
(5R)-5-(3-methoxy-4-prop-2-enoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7272220
5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 6484442

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 1085042) is (5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is NRCPBDBNUZDAEB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-20(2)6-10-15(11(24)7-20)14(9-3-4-12-13(5-9)28-8-27-12)16-17(21-10)22-19(26)23-18(16)25/h3-5,14H,6-8H2,1-2H3,(H3,21,22,23,25,26)/t14-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
(5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 381.39 g/mol, XLogP of 1.99, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 1085042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).