3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione

C19H23N5O3 — CID 134536396

IUPAC3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCCc2cc(C3CCCC3)no2)c(=O)c2cncnc21
InChIInChI=1S/C19H23N5O3/c1-23-17-15(11-20-12-21-17)18(25)24(19(23)26)9-5-4-8-14-10-16(22-27-14)13-6-2-3-7-13/h10-13H,2-9H2,1H3
InChIKeyMELBWPLFMJMJQL-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.16
Rot. Bonds6

About 3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione

3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 134536396) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID134536396
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCCc2cc(C3CCCC3)no2)c(=O)c2cncnc21
InChIInChI=1S/C19H23N5O3/c1-23-17-15(11-20-12-21-17)18(25)24(19(23)26)9-5-4-8-14-10-16(22-27-14)13-6-2-3-7-13/h10-13H,2-9H2,1H3
InChIKeyMELBWPLFMJMJQL-UHFFFAOYSA-N
XLogP2.16
TPSA95.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 134536396) is 3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCCc2cc(C3CCCC3)no2)c(=O)c2cncnc21.
What is the InChIKey of 3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is MELBWPLFMJMJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-23-17-15(11-20-12-21-17)18(25)24(19(23)26)9-5-4-8-14-10-16(22-27-14)13-6-2-3-7-13/h10-13H,2-9H2,1H3.
What are the key properties of 3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione?
3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 369.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyclopentyl-1,2-oxazol-5-yl)butyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 134536396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).