(5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione

C14H14N4O4 — CID 51894179

IUPAC(5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(O)c1)NC(=O)N2
InChIInChI=1S/C14H14N4O4/c1-17-11-9(12(20)18(2)14(17)22)10(15-13(21)16-11)7-4-3-5-8(19)6-7/h3-6,10,19H,1-2H3,(H2,15,16,21)/t10-/m0/s1
InChIKeyZLVDNMBHQZROSW-JTQLQIEISA-N
MW302.29 g/mol
LogP0.01
Rot. Bonds1

About (5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione

(5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 51894179) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is (5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name(5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID51894179
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name(5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(O)c1)NC(=O)N2
InChIInChI=1S/C14H14N4O4/c1-17-11-9(12(20)18(2)14(17)22)10(15-13(21)16-11)7-4-3-5-8(19)6-7/h3-6,10,19H,1-2H3,(H2,15,16,21)/t10-/m0/s1
InChIKeyZLVDNMBHQZROSW-JTQLQIEISA-N
XLogP0.01
TPSA105.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methoxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 42651997
(5R)-5-(4-methoxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 29134316
(5R)-1,3-dimethyl-5-thiophen-2-yl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 29133033
8-(3-hydroxyphenyl)-6,11,13-trimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione
CID 135634048
(5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 29132353
(4R)-4-(3-hydroxyphenyl)imidazolidin-2-one
CID 131198796
(9S)-17-(4-chlorophenyl)-9-(3-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92721100
propyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488798
(5R)-1,3,7-trimethyl-2,4-dioxo-N,5-diphenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
CID 40771922
(9R)-9-(3-hydroxyphenyl)-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727356
(8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
CID 7253921
2-phenoxyethyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102813

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of (5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 51894179) is (5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for (5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for (5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione is Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(O)c1)NC(=O)N2.
What is the InChIKey of (5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is ZLVDNMBHQZROSW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14N4O4/c1-17-11-9(12(20)18(2)14(17)22)10(15-13(21)16-11)7-4-3-5-8(19)6-7/h3-6,10,19H,1-2H3,(H2,15,16,21)/t10-/m0/s1.
What are the key properties of (5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
(5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 302.29 g/mol, XLogP of 0.01, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 51894179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).