8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one

C19H23N7OS — CID 123263660

IUPAC8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one
SMILES[H]/N=C(\c1cscn1)C(/C=N/[H])c1ncc2c(n1)N(C1CCCC1)C(CC)C(=O)N2
InChIInChI=1S/C19H23N7OS/c1-2-15-19(27)24-13-8-22-17(12(7-20)16(21)14-9-28-10-23-14)25-18(13)26(15)11-5-3-4-6-11/h7-12,15,20-21H,2-6H2,1H3,(H,24,27)/b20-7+,21-16-
InChIKeyAECGAZXRPQKHFB-LSMNCDAZSA-N
MW397.51 g/mol
LogP3.21
Rot. Bonds6

About 8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one

8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one (PubChem CID 123263660) has the molecular formula C19H23N7OS and a molecular weight of 397.51 g/mol. Its IUPAC name is 8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one
PubChem CID123263660
Molecular FormulaC19H23N7OS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Name8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one
SMILES[H]/N=C(\c1cscn1)C(/C=N/[H])c1ncc2c(n1)N(C1CCCC1)C(CC)C(=O)N2
InChIInChI=1S/C19H23N7OS/c1-2-15-19(27)24-13-8-22-17(12(7-20)16(21)14-9-28-10-23-14)25-18(13)26(15)11-5-3-4-6-11/h7-12,15,20-21H,2-6H2,1H3,(H,24,27)/b20-7+,21-16-
InChIKeyAECGAZXRPQKHFB-LSMNCDAZSA-N
XLogP3.21
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one?
The IUPAC name of 8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one (CID 123263660) is 8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for 8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for 8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one is [H]/N=C(\c1cscn1)C(/C=N/[H])c1ncc2c(n1)N(C1CCCC1)C(CC)C(=O)N2.
What is the InChIKey of 8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one?
The InChIKey is AECGAZXRPQKHFB-LSMNCDAZSA-N. The full InChI is InChI=1S/C19H23N7OS/c1-2-15-19(27)24-13-8-22-17(12(7-20)16(21)14-9-28-10-23-14)25-18(13)26(15)11-5-3-4-6-11/h7-12,15,20-21H,2-6H2,1H3,(H,24,27)/b20-7+,21-16-.
What are the key properties of 8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one?
8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one has a molecular weight of 397.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[1,3-diimino-1-(1,3-thiazol-4-yl)propan-2-yl]-7-ethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 123263660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).