benzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate

C29H29N3O3S — CID 46936001

IUPACbenzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate
SMILESO=C(OCc1ccccc1)C1CC(=O)N(Cc2ccccc2)C2CCN(Cc3ccccc3)C(=S)N12
InChIInChI=1S/C29H29N3O3S/c33-27-18-25(28(34)35-21-24-14-8-3-9-15-24)32-26(31(27)20-23-12-6-2-7-13-23)16-17-30(29(32)36)19-22-10-4-1-5-11-22/h1-15,25-26H,16-21H2
InChIKeyKTSAUOSOBWTNBD-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.35
Rot. Bonds7

About benzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate

benzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate (PubChem CID 46936001) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is benzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate
PubChem CID46936001
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC Namebenzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate
SMILESO=C(OCc1ccccc1)C1CC(=O)N(Cc2ccccc2)C2CCN(Cc3ccccc3)C(=S)N12
InChIInChI=1S/C29H29N3O3S/c33-27-18-25(28(34)35-21-24-14-8-3-9-15-24)32-26(31(27)20-23-12-6-2-7-13-23)16-17-30(29(32)36)19-22-10-4-1-5-11-22/h1-15,25-26H,16-21H2
InChIKeyKTSAUOSOBWTNBD-UHFFFAOYSA-N
XLogP4.35
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
methyl 4-oxo-1-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
CID 70468234
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 10149350
benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate
CID 15896001
benzyl (2S)-1-ethyl-6-oxopiperidine-2-carboxylate
CID 129268188
benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 101425817
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of benzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate (CID 46936001) is benzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for benzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for benzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate is O=C(OCc1ccccc1)C1CC(=O)N(Cc2ccccc2)C2CCN(Cc3ccccc3)C(=S)N12.
What is the InChIKey of benzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is KTSAUOSOBWTNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c33-27-18-25(28(34)35-21-24-14-8-3-9-15-24)32-26(31(27)20-23-12-6-2-7-13-23)16-17-30(29(32)36)19-22-10-4-1-5-11-22/h1-15,25-26H,16-21H2.
What are the key properties of benzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate?
benzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 499.64 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,7-dibenzyl-2-oxo-6-sulfanylidene-4,8,9,9a-tetrahydro-3H-pyrimido[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 46936001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).