(5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

C21H23N3O4 — CID 7150597

IUPAC(5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H23N3O4/c1-4-24-18-17(19(27)23-20(24)28)15(11-5-7-12(25)8-6-11)16-13(22-18)9-21(2,3)10-14(16)26/h5-8,15,22,25H,4,9-10H2,1-3H3,(H,23,27,28)/t15-/m1/s1
InChIKeyRPWBIMBMVBONGX-OAHLLOKOSA-N
MW381.43 g/mol
LogP2.46
Rot. Bonds2

About (5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

(5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 7150597) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID7150597
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H23N3O4/c1-4-24-18-17(19(27)23-20(24)28)15(11-5-7-12(25)8-6-11)16-13(22-18)9-21(2,3)10-14(16)26/h5-8,15,22,25H,4,9-10H2,1-3H3,(H,23,27,28)/t15-/m1/s1
InChIKeyRPWBIMBMVBONGX-OAHLLOKOSA-N
XLogP2.46
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-benzyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 51045367
1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 2936186
(5S)-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1373120
1,8,8-trimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 16815568
2-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135930702
(5R)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795057
(5S)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795058
1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 23880654
(5R)-1-benzyl-5-(3-methoxy-4-phenylmethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 992921
5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135492031
1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 23799513

Frequently Asked Questions

What is the IUPAC name of (5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 7150597) is (5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is RPWBIMBMVBONGX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-4-24-18-17(19(27)23-20(24)28)15(11-5-7-12(25)8-6-11)16-13(22-18)9-21(2,3)10-14(16)26/h5-8,15,22,25H,4,9-10H2,1-3H3,(H,23,27,28)/t15-/m1/s1.
What are the key properties of (5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
(5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 381.43 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 7150597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).