5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one

C19H29N5O — CID 57260845

IUPAC5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one
SMILESCCCCN1C(=O)C2C(=NC(C3CC3)(C3CC3)N2C)N2CCCN=C12
InChIInChI=1S/C19H29N5O/c1-3-4-11-24-17(25)15-16(23-12-5-10-20-18(23)24)21-19(22(15)2,13-6-7-13)14-8-9-14/h13-15H,3-12H2,1-2H3
InChIKeyOATQUHHVVPGQPB-UHFFFAOYSA-N
MW343.48 g/mol
LogP1.92
Rot. Bonds5

About 5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one

5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one (PubChem CID 57260845) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one.

Molecular Properties

Compound Name5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one
PubChem CID57260845
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one
SMILESCCCCN1C(=O)C2C(=NC(C3CC3)(C3CC3)N2C)N2CCCN=C12
InChIInChI=1S/C19H29N5O/c1-3-4-11-24-17(25)15-16(23-12-5-10-20-18(23)24)21-19(22(15)2,13-6-7-13)14-8-9-14/h13-15H,3-12H2,1-2H3
InChIKeyOATQUHHVVPGQPB-UHFFFAOYSA-N
XLogP1.92
TPSA51.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one with MolForge

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Related Compounds

8-(dicyclopropylmethyl)-3-propyl-1-(111C)propyl-5,7-dihydro-4H-purine-2,6-dione
CID 450777
8-Cyclohexyl-7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9922110
8-Cyclohexyl-7-(cyclopropylmethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9923006
7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73280264
1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione
CID 73327313
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78376921

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one?
The IUPAC name of 5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one (CID 57260845) is 5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one.
What is the SMILES notation for 5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one?
The canonical SMILES for 5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one is CCCCN1C(=O)C2C(=NC(C3CC3)(C3CC3)N2C)N2CCCN=C12.
What is the InChIKey of 5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one?
The InChIKey is OATQUHHVVPGQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-3-4-11-24-17(25)15-16(23-12-5-10-20-18(23)24)21-19(22(15)2,13-6-7-13)14-8-9-14/h13-15H,3-12H2,1-2H3.
What are the key properties of 5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one?
5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one has a molecular weight of 343.48 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one is sourced from PubChem (CID 57260845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).