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

C15H20N4O4 — CID 74925866

IUPAC1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCCCN1C(=O)NC(=O)C2C(c3ccc(C)o3)NC(=O)NC21
InChIInChI=1S/C15H20N4O4/c1-3-4-7-19-12-10(13(20)18-15(19)22)11(16-14(21)17-12)9-6-5-8(2)23-9/h5-6,10-12H,3-4,7H2,1-2H3,(H2,16,17,21)(H,18,20,22)
InChIKeySIHDAJCQNNKZIQ-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.24
Rot. Bonds4

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

1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 74925866) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID74925866
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCCCN1C(=O)NC(=O)C2C(c3ccc(C)o3)NC(=O)NC21
InChIInChI=1S/C15H20N4O4/c1-3-4-7-19-12-10(13(20)18-15(19)22)11(16-14(21)17-12)9-6-5-8(2)23-9/h5-6,10-12H,3-4,7H2,1-2H3,(H2,16,17,21)(H,18,20,22)
InChIKeySIHDAJCQNNKZIQ-UHFFFAOYSA-N
XLogP1.24
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925839
1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925852
5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925703
1-butyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 4784606
1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108660547
4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one
CID 130008289
1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925780
1-butyl-5-(sulfanylmethyl)imidazolidine-2,4-dione
CID 87234204
1-butyl-5-ethoxyimidazolidine-2,4-dione
CID 18425970
5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925713
(2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one
CID 102160928
1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925779

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 74925866) is 1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is CCCCN1C(=O)NC(=O)C2C(c3ccc(C)o3)NC(=O)NC21.
What is the InChIKey of 1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is SIHDAJCQNNKZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-3-4-7-19-12-10(13(20)18-15(19)22)11(16-14(21)17-12)9-6-5-8(2)23-9/h5-6,10-12H,3-4,7H2,1-2H3,(H2,16,17,21)(H,18,20,22).
What are the key properties of 1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 320.35 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 74925866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).