4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid

C17H27N3O3 — CID 91576612

IUPAC4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCCCNc1cnc2n(c1=O)C(C(=O)O)CC2(CCC)CCC
InChIInChI=1S/C17H27N3O3/c1-4-7-17(8-5-2)10-13(15(22)23)20-14(21)12(18-9-6-3)11-19-16(17)20/h11,13,18H,4-10H2,1-3H3,(H,22,23)
InChIKeyVGQZBKMIAZIXQT-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.93
Rot. Bonds8

About 4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid

4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 91576612) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
PubChem CID91576612
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCCCNc1cnc2n(c1=O)C(C(=O)O)CC2(CCC)CCC
InChIInChI=1S/C17H27N3O3/c1-4-7-17(8-5-2)10-13(15(22)23)20-14(21)12(18-9-6-3)11-19-16(17)20/h11,13,18H,4-10H2,1-3H3,(H,22,23)
InChIKeyVGQZBKMIAZIXQT-UHFFFAOYSA-N
XLogP2.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8,8-Diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979610
4-oxo-3-(propan-2-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979670
3-(2-methylpropylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979679
3-(ethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979683
4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979686
(6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 90764733
(6S)-3-(2-methylpropylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 90790705
(6S,8R)-8-methyl-4-oxo-8-(propan-2-ylamino)-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 90899302
(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-8,8-dipropyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 90899332
(6S)-4-oxo-3-(propan-2-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 90966739
(6S)-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 91021465
(6S)-3-(butan-2-ylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 91082084

Frequently Asked Questions

What is the IUPAC name of 4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 91576612) is 4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid is CCCNc1cnc2n(c1=O)C(C(=O)O)CC2(CCC)CCC.
What is the InChIKey of 4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The InChIKey is VGQZBKMIAZIXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-4-7-17(8-5-2)10-13(15(22)23)20-14(21)12(18-9-6-3)11-19-16(17)20/h11,13,18H,4-10H2,1-3H3,(H,22,23).
What are the key properties of 4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 91576612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).