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

C15H23N3O3 — CID 90764733

IUPAC(6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCCCNc1cnc2n(c1=O)[C@H](C(=O)O)CC2(CC)CC
InChIInChI=1S/C15H23N3O3/c1-4-7-16-10-9-17-14-15(5-2,6-3)8-11(13(20)21)18(14)12(10)19/h9,11,16H,4-8H2,1-3H3,(H,20,21)/t11-/m0/s1
InChIKeyVUWQERIWAWNDNH-NSHDSACASA-N
MW293.37 g/mol
LogP2.15
Rot. Bonds6

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

(6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 90764733) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is (6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
PubChem CID90764733
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name(6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCCCNc1cnc2n(c1=O)[C@H](C(=O)O)CC2(CC)CC
InChIInChI=1S/C15H23N3O3/c1-4-7-16-10-9-17-14-15(5-2,6-3)8-11(13(20)21)18(14)12(10)19/h9,11,16H,4-8H2,1-3H3,(H,20,21)/t11-/m0/s1
InChIKeyVUWQERIWAWNDNH-NSHDSACASA-N
XLogP2.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.15
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-(cyclopentylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979673
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
3-(Cyclobutylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 69549069
(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)-4-oxo-3-(propan-2-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 90966739
(6S)-1-chloro-8,8-diethyl-4-oxo-3-(propan-2-ylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 91016340
(6S)-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 91021465

Frequently Asked Questions

What is the IUPAC name of (6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The IUPAC name of (6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 90764733) is (6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for (6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for (6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid is CCCNc1cnc2n(c1=O)[C@H](C(=O)O)CC2(CC)CC.
What is the InChIKey of (6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The InChIKey is VUWQERIWAWNDNH-NSHDSACASA-N. The full InChI is InChI=1S/C15H23N3O3/c1-4-7-16-10-9-17-14-15(5-2,6-3)8-11(13(20)21)18(14)12(10)19/h9,11,16H,4-8H2,1-3H3,(H,20,21)/t11-/m0/s1.
What are the key properties of (6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
(6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8,8-diethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90764733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).