1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

C18H17N5O3 — CID 74925815

IUPAC1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESO=C1NC(c2cccnc2)C2C(=O)NC(=O)N(Cc3ccccc3)C2N1
InChIInChI=1S/C18H17N5O3/c24-16-13-14(12-7-4-8-19-9-12)20-17(25)21-15(13)23(18(26)22-16)10-11-5-2-1-3-6-11/h1-9,13-15H,10H2,(H2,20,21,25)(H,22,24,26)
InChIKeyXERLERZCZVVVSP-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.13
Rot. Bonds3

About 1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 74925815) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID74925815
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESO=C1NC(c2cccnc2)C2C(=O)NC(=O)N(Cc3ccccc3)C2N1
InChIInChI=1S/C18H17N5O3/c24-16-13-14(12-7-4-8-19-9-12)20-17(25)21-15(13)23(18(26)22-16)10-11-5-2-1-3-6-11/h1-9,13-15H,10H2,(H2,20,21,25)(H,22,24,26)
InChIKeyXERLERZCZVVVSP-UHFFFAOYSA-N
XLogP1.13
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925790
1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925767
1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925780
1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925884
1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925779
1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925777
(3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 99646895
(5S)-1-benzyl-5-phenylimidazolidine-2,4-dione
CID 28819549
1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925839
methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 73376092
3-acetyl-1-benzyl-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 3151830
(5R)-1-[(4-aminophenyl)methyl]-5-pyridin-3-ylpyrrolidin-2-one
CID 171824420

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 74925815) is 1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is O=C1NC(c2cccnc2)C2C(=O)NC(=O)N(Cc3ccccc3)C2N1.
What is the InChIKey of 1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is XERLERZCZVVVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c24-16-13-14(12-7-4-8-19-9-12)20-17(25)21-15(13)23(18(26)22-16)10-11-5-2-1-3-6-11/h1-9,13-15H,10H2,(H2,20,21,25)(H,22,24,26).
What are the key properties of 1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 351.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 74925815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).