(7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C14H19FN6O2 — CID 137334660

IUPAC(7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCN1CC(=O)N2C[C@@H](Nc3ncc(F)c(N(C)C)n3)C[C@H]2C1=O
InChIInChI=1S/C14H19FN6O2/c1-19(2)12-9(15)5-16-14(18-12)17-8-4-10-13(23)20(3)7-11(22)21(10)6-8/h5,8,10H,4,6-7H2,1-3H3,(H,16,17,18)/t8-,10-/m0/s1
InChIKeyDAFHVUSQBHGNPI-WPRPVWTQSA-N
MW322.34 g/mol
LogP-0.46
Rot. Bonds3

About (7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

(7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 137334660) has the molecular formula C14H19FN6O2 and a molecular weight of 322.34 g/mol. Its IUPAC name is (7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID137334660
Molecular FormulaC14H19FN6O2
Molecular Weight322.34 g/mol
Exact Mass322.16
IUPAC Name(7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCN1CC(=O)N2C[C@@H](Nc3ncc(F)c(N(C)C)n3)C[C@H]2C1=O
InChIInChI=1S/C14H19FN6O2/c1-19(2)12-9(15)5-16-14(18-12)17-8-4-10-13(23)20(3)7-11(22)21(10)6-8/h5,8,10H,4,6-7H2,1-3H3,(H,16,17,18)/t8-,10-/m0/s1
InChIKeyDAFHVUSQBHGNPI-WPRPVWTQSA-N
XLogP-0.46
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 137334660) is (7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CN1CC(=O)N2C[C@@H](Nc3ncc(F)c(N(C)C)n3)C[C@H]2C1=O.
What is the InChIKey of (7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is DAFHVUSQBHGNPI-WPRPVWTQSA-N. The full InChI is InChI=1S/C14H19FN6O2/c1-19(2)12-9(15)5-16-14(18-12)17-8-4-10-13(23)20(3)7-11(22)21(10)6-8/h5,8,10H,4,6-7H2,1-3H3,(H,16,17,18)/t8-,10-/m0/s1.
What are the key properties of (7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 322.34 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-7-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 137334660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).