(6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine

C12H17ClN4 — CID 141302831

IUPAC(6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine
SMILESCC[C@@]12CCCN1c1nc(Cl)ncc1N(C)C2
InChIInChI=1S/C12H17ClN4/c1-3-12-5-4-6-17(12)10-9(16(2)8-12)7-14-11(13)15-10/h7H,3-6,8H2,1-2H3/t12-/m0/s1
InChIKeyHOFRNQIPFYCQMR-LBPRGKRZSA-N
MW252.75 g/mol
LogP2.33
Rot. Bonds1

About (6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine

(6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine (PubChem CID 141302831) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is (6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine.

Molecular Properties

Compound Name(6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine
PubChem CID141302831
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name(6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine
SMILESCC[C@@]12CCCN1c1nc(Cl)ncc1N(C)C2
InChIInChI=1S/C12H17ClN4/c1-3-12-5-4-6-17(12)10-9(16(2)8-12)7-14-11(13)15-10/h7H,3-6,8H2,1-2H3/t12-/m0/s1
InChIKeyHOFRNQIPFYCQMR-LBPRGKRZSA-N
XLogP2.33
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine?
The IUPAC name of (6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine (CID 141302831) is (6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine.
What is the SMILES notation for (6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine?
The canonical SMILES for (6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine is CC[C@@]12CCCN1c1nc(Cl)ncc1N(C)C2.
What is the InChIKey of (6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine?
The InChIKey is HOFRNQIPFYCQMR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17ClN4/c1-3-12-5-4-6-17(12)10-9(16(2)8-12)7-14-11(13)15-10/h7H,3-6,8H2,1-2H3/t12-/m0/s1.
What are the key properties of (6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine?
(6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine has a molecular weight of 252.75 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine is sourced from PubChem (CID 141302831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).