1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

C16H20N4O4 — CID 74925839

IUPAC1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCCCN1C(=O)NC(=O)C2C(c3cccc(O)c3)NC(=O)NC21
InChIInChI=1S/C16H20N4O4/c1-2-3-7-20-13-11(14(22)19-16(20)24)12(17-15(23)18-13)9-5-4-6-10(21)8-9/h4-6,8,11-13,21H,2-3,7H2,1H3,(H2,17,18,23)(H,19,22,24)
InChIKeyRTZAIMNPILHVLV-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.04
Rot. Bonds4

About 1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 74925839) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID74925839
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCCCN1C(=O)NC(=O)C2C(c3cccc(O)c3)NC(=O)NC21
InChIInChI=1S/C16H20N4O4/c1-2-3-7-20-13-11(14(22)19-16(20)24)12(17-15(23)18-13)9-5-4-6-10(21)8-9/h4-6,8,11-13,21H,2-3,7H2,1H3,(H2,17,18,23)(H,19,22,24)
InChIKeyRTZAIMNPILHVLV-UHFFFAOYSA-N
XLogP1.04
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 74925839) is 1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is CCCCN1C(=O)NC(=O)C2C(c3cccc(O)c3)NC(=O)NC21.
What is the InChIKey of 1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is RTZAIMNPILHVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-2-3-7-20-13-11(14(22)19-16(20)24)12(17-15(23)18-13)9-5-4-6-10(21)8-9/h4-6,8,11-13,21H,2-3,7H2,1H3,(H2,17,18,23)(H,19,22,24).
What are the key properties of 1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 332.36 g/mol, XLogP of 1.04, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 74925839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).