1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione

C17H20N4O3 — CID 37447482

IUPAC1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione
SMILESC[C@H]1c2cccn2CCN1C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H20N4O3/c1-12-14-5-4-8-20(14)9-10-21(12)15(22)7-6-13-11-18(2)17(24)19(3)16(13)23/h4-8,11-12H,9-10H2,1-3H3/b7-6+/t12-/m0/s1
InChIKeyFIHWKRILNVDOAK-SYTKJHMZSA-N
MW328.37 g/mol
LogP0.50
Rot. Bonds2

About 1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione

1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione (PubChem CID 37447482) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione
PubChem CID37447482
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione
SMILESC[C@H]1c2cccn2CCN1C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H20N4O3/c1-12-14-5-4-8-20(14)9-10-21(12)15(22)7-6-13-11-18(2)17(24)19(3)16(13)23/h4-8,11-12H,9-10H2,1-3H3/b7-6+/t12-/m0/s1
InChIKeyFIHWKRILNVDOAK-SYTKJHMZSA-N
XLogP0.50
TPSA69.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione (CID 37447482) is 1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione is C[C@H]1c2cccn2CCN1C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione?
The InChIKey is FIHWKRILNVDOAK-SYTKJHMZSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-14-5-4-8-20(14)9-10-21(12)15(22)7-6-13-11-18(2)17(24)19(3)16(13)23/h4-8,11-12H,9-10H2,1-3H3/b7-6+/t12-/m0/s1.
What are the key properties of 1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione?
1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione has a molecular weight of 328.37 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 37447482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).