methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen

C9H13N3O3 — CID 178138988

IUPACmethyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen
SMILESCOC(=O)[C@@H]1CCc2ncc(N)c(=O)n21.[H][H]
InChIInChI=1S/C9H11N3O3.H2/c1-15-9(14)6-2-3-7-11-4-5(10)8(13)12(6)7;/h4,6H,2-3,10H2,1H3;1H/t6-;/m0./s1
InChIKeyYNRKYMYXYZTICI-RGMNGODLSA-N
MW211.22 g/mol
LogP-0.27
Rot. Bonds1

About methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen

methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen (PubChem CID 178138988) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen.

Molecular Properties

Compound Namemethyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen
PubChem CID178138988
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Namemethyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen
SMILESCOC(=O)[C@@H]1CCc2ncc(N)c(=O)n21.[H][H]
InChIInChI=1S/C9H11N3O3.H2/c1-15-9(14)6-2-3-7-11-4-5(10)8(13)12(6)7;/h4,6H,2-3,10H2,1H3;1H/t6-;/m0./s1
InChIKeyYNRKYMYXYZTICI-RGMNGODLSA-N
XLogP-0.27
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen 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
methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137983
methyl (6S,8R)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138021
tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138108
methyl (6S,8S)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138510
methyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138633
(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

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen?
The IUPAC name of methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen (CID 178138988) is methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen.
What is the SMILES notation for methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen?
The canonical SMILES for methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen is COC(=O)[C@@H]1CCc2ncc(N)c(=O)n21.[H][H].
What is the InChIKey of methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen?
The InChIKey is YNRKYMYXYZTICI-RGMNGODLSA-N. The full InChI is InChI=1S/C9H11N3O3.H2/c1-15-9(14)6-2-3-7-11-4-5(10)8(13)12(6)7;/h4,6H,2-3,10H2,1H3;1H/t6-;/m0./s1.
What are the key properties of methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen?
methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen has a molecular weight of 211.22 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;molecular hydrogen is sourced from PubChem (CID 178138988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).