7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione

C14H18BrN5O2 — CID 10067573

IUPAC7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione
SMILESCCCN1C(=O)C2C(N=C3N=CC(Br)=CN32)N(CCC)C1=O
InChIInChI=1S/C14H18BrN5O2/c1-3-5-18-11-10(12(21)19(6-4-2)14(18)22)20-8-9(15)7-16-13(20)17-11/h7-8,10-11H,3-6H2,1-2H3
InChIKeyGNELCCDVUODHDN-UHFFFAOYSA-N
MW368.24 g/mol
LogP1.76
Rot. Bonds4

About 7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione

7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione (PubChem CID 10067573) has the molecular formula C14H18BrN5O2 and a molecular weight of 368.24 g/mol. Its IUPAC name is 7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione
PubChem CID10067573
Molecular FormulaC14H18BrN5O2
Molecular Weight368.24 g/mol
Exact Mass367.06
IUPAC Name7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione
SMILESCCCN1C(=O)C2C(N=C3N=CC(Br)=CN32)N(CCC)C1=O
InChIInChI=1S/C14H18BrN5O2/c1-3-5-18-11-10(12(21)19(6-4-2)14(18)22)20-8-9(15)7-16-13(20)17-11/h7-8,10-11H,3-6H2,1-2H3
InChIKeyGNELCCDVUODHDN-UHFFFAOYSA-N
XLogP1.76
TPSA68.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione (CID 10067573) is 7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione is CCCN1C(=O)C2C(N=C3N=CC(Br)=CN32)N(CCC)C1=O.
What is the InChIKey of 7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is GNELCCDVUODHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O2/c1-3-5-18-11-10(12(21)19(6-4-2)14(18)22)20-8-9(15)7-16-13(20)17-11/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of 7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione?
7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 368.24 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,3-dipropyl-4a,10a-dihydropurino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 10067573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).