(6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one

C12H14ClN3O — CID 58405752

IUPAC(6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one
SMILES[2H]C([2H])([2H])C([2H])([2H])[C@@]12CCCN1c1nc(Cl)ncc1CC2=O
InChIInChI=1S/C12H14ClN3O/c1-2-12-4-3-5-16(12)10-8(6-9(12)17)7-14-11(13)15-10/h7H,2-6H2,1H3/t12-/m0/s1/i1D3,2D2
InChIKeyJNRCXDBRMIIWMA-ZDENUIFTSA-N
MW256.75 g/mol
LogP2.00
Rot. Bonds2

About (6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one

(6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one (PubChem CID 58405752) has the molecular formula C12H14ClN3O and a molecular weight of 256.75 g/mol. Its IUPAC name is (6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one.

Molecular Properties

Compound Name(6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one
PubChem CID58405752
Molecular FormulaC12H14ClN3O
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name(6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one
SMILES[2H]C([2H])([2H])C([2H])([2H])[C@@]12CCCN1c1nc(Cl)ncc1CC2=O
InChIInChI=1S/C12H14ClN3O/c1-2-12-4-3-5-16(12)10-8(6-9(12)17)7-14-11(13)15-10/h7H,2-6H2,1H3/t12-/m0/s1/i1D3,2D2
InChIKeyJNRCXDBRMIIWMA-ZDENUIFTSA-N
XLogP2.00
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid
CID 123187173
2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane
CID 158651053
2-chloro-6a-methyl-5,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 123520942
2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydro-6H-pyrido[2,1-h]pteridine
CID 141302803
2,5-dichloro-4-(3,3-dimethylpiperidin-1-yl)pyrimidine
CID 79632418
1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane
CID 79633042
2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 58415666
methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate
CID 58405335
1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol
CID 107405881
1-(5-bromo-2-chloropyrimidin-4-yl)-4,4-dimethylazepane
CID 79072527
(7R)-2-chloro-7-ethyl-8-(oxan-4-yl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 58405314
1-(5-amino-2-chloropyrimidin-4-yl)-4-methylazepan-4-ol
CID 114044014

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one?
The IUPAC name of (6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one (CID 58405752) is (6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one.
What is the SMILES notation for (6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one?
The canonical SMILES for (6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one is [2H]C([2H])([2H])C([2H])([2H])[C@@]12CCCN1c1nc(Cl)ncc1CC2=O.
What is the InChIKey of (6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one?
The InChIKey is JNRCXDBRMIIWMA-ZDENUIFTSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-2-12-4-3-5-16(12)10-8(6-9(12)17)7-14-11(13)15-10/h7H,2-6H2,1H3/t12-/m0/s1/i1D3,2D2.
What are the key properties of (6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one?
(6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one has a molecular weight of 256.75 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one is sourced from PubChem (CID 58405752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).