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

C19H18ClN3O3 — CID 7248128

IUPAC(5S)-5-(3-chlorophenyl)-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]2c1cccc(Cl)c1
InChIInChI=1S/C19H18ClN3O3/c1-19(2)7-11-14(12(24)8-19)13(9-4-3-5-10(20)6-9)15-16(21-11)22-18(26)23-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,21,22,23,25,26)/t13-/m0/s1
InChIKeyHAWAXKNCHUXFON-ZDUSSCGKSA-N
MW371.82 g/mol
LogP2.92
Rot. Bonds1

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

(5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 7248128) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is (5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID7248128
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name(5S)-5-(3-chlorophenyl)-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]2c1cccc(Cl)c1
InChIInChI=1S/C19H18ClN3O3/c1-19(2)7-11-14(12(24)8-19)13(9-4-3-5-10(20)6-9)15-16(21-11)22-18(26)23-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,21,22,23,25,26)/t13-/m0/s1
InChIKeyHAWAXKNCHUXFON-ZDUSSCGKSA-N
XLogP2.92
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2815050
(5S)-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1373120
(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
5-(3-chlorophenyl)-8,8-dimethyl-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535100
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
(4S)-4-(3-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548447
(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
8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one
CID 139215948
(5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 40540744
8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 3720230
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
8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 18809335

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 7248128) is (5S)-5-(3-chlorophenyl)-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-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5S)-5-(3-chlorophenyl)-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]2c1cccc(Cl)c1.
What is the InChIKey of (5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is HAWAXKNCHUXFON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-19(2)7-11-14(12(24)8-19)13(9-4-3-5-10(20)6-9)15-16(21-11)22-18(26)23-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,21,22,23,25,26)/t13-/m0/s1.
What are the key properties of (5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
(5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 371.82 g/mol, XLogP of 2.92, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 7248128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).