(6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

C12H17N3O3 — CID 90900100

IUPAC(6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCCN(CC)c1cnc2n(c1=O)[C@H](C(=O)O)CC2
InChIInChI=1S/C12H17N3O3/c1-3-14(4-2)9-7-13-10-6-5-8(12(17)18)15(10)11(9)16/h7-8H,3-6H2,1-2H3,(H,17,18)/t8-/m0/s1
InChIKeyVZIVASMJCCDBJT-QMMMGPOBSA-N
MW251.29 g/mol
LogP0.66
Rot. Bonds4

About (6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

(6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 90900100) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
PubChem CID90900100
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCCN(CC)c1cnc2n(c1=O)[C@H](C(=O)O)CC2
InChIInChI=1S/C12H17N3O3/c1-3-14(4-2)9-7-13-10-6-5-8(12(17)18)15(10)11(9)16/h7-8H,3-6H2,1-2H3,(H,17,18)/t8-/m0/s1
InChIKeyVZIVASMJCCDBJT-QMMMGPOBSA-N
XLogP0.66
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

Methyl (6S)-4,6,7,8-tetrahydro-4-oxopyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 57907453
4-Oxo-4,6,7,8-tetrahydropyrrolo(1,2-a)pyrimidine-6-carboxylic acid, (S)-
CID 57907501
(2S)-1-(4-ethyl-3-oxopyrazin-2-yl)pyrrolidine-2-carboxylic acid
CID 177661593
(6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 178138655
(6S,8R)-3-amino-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 178138707
3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979619
3-[bis(2-methylpropyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979620
3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979654
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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The IUPAC name of (6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 90900100) is (6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for (6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for (6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is CCN(CC)c1cnc2n(c1=O)[C@H](C(=O)O)CC2.
What is the InChIKey of (6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The InChIKey is VZIVASMJCCDBJT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-14(4-2)9-7-13-10-6-5-8(12(17)18)15(10)11(9)16/h7-8H,3-6H2,1-2H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
(6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(diethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90900100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).