2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one

C18H23N7OS — CID 123304473

IUPAC2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
SMILES[H]/N=C(\c1nccs1)C(/C=N/[H])c1ncc2c(n1)N(C(C)C)C(CC)C(=O)N2C
InChIInChI=1S/C18H23N7OS/c1-5-12-18(26)24(4)13-9-22-15(23-16(13)25(12)10(2)3)11(8-19)14(20)17-21-6-7-27-17/h6-12,19-20H,5H2,1-4H3/b19-8+,20-14-
InChIKeyPSDLRMXIOXQHMC-AQBUMYDPSA-N
MW385.50 g/mol
LogP2.70
Rot. Bonds6

About 2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one

2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one (PubChem CID 123304473) has the molecular formula C18H23N7OS and a molecular weight of 385.50 g/mol. Its IUPAC name is 2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one.

Molecular Properties

Compound Name2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
PubChem CID123304473
Molecular FormulaC18H23N7OS
Molecular Weight385.50 g/mol
Exact Mass385.17
IUPAC Name2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
SMILES[H]/N=C(\c1nccs1)C(/C=N/[H])c1ncc2c(n1)N(C(C)C)C(CC)C(=O)N2C
InChIInChI=1S/C18H23N7OS/c1-5-12-18(26)24(4)13-9-22-15(23-16(13)25(12)10(2)3)11(8-19)14(20)17-21-6-7-27-17/h6-12,19-20H,5H2,1-4H3/b19-8+,20-14-
InChIKeyPSDLRMXIOXQHMC-AQBUMYDPSA-N
XLogP2.70
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7r)-8-Cyclopentyl-7-Ethyl-5-Methyl-2-[2-(1,3-Thiazol-4-Yl)-1h-Imidazol-1-Yl]-7,8-Dihydropteridin-6(5h)-One
CID 58405923
2-Methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 56814818
3-Methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 56796745
(7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[5-(1,3-thiazol-2-yl)-4,5-dihydro-1H-pyrazol-4-yl]-5,7-dihydropteridin-6-one
CID 69914927
(7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-2-[5-(1,3-thiazol-2-yl)-4,5-dihydro-1H-pyrazol-4-yl]-7H-pteridin-6-one
CID 69934974
(R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-(thiazol-2-yl)-1H-imidazol-1-yl)-7,8-dihydropteridin-6(5H)-one
CID 58405426
(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one
CID 58405570
(7R)-7-ethyl-5-methyl-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-8-propan-2-yl-7H-pteridin-6-one
CID 58405580
(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1,3-thiazol-5-yl)-7H-pteridin-6-one
CID 58405599
(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one
CID 58405607
6a-ethyl-5-methyl-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
CID 58405729
(7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one
CID 58405758

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The IUPAC name of 2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one (CID 123304473) is 2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one.
What is the SMILES notation for 2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The canonical SMILES for 2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one is [H]/N=C(\c1nccs1)C(/C=N/[H])c1ncc2c(n1)N(C(C)C)C(CC)C(=O)N2C.
What is the InChIKey of 2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The InChIKey is PSDLRMXIOXQHMC-AQBUMYDPSA-N. The full InChI is InChI=1S/C18H23N7OS/c1-5-12-18(26)24(4)13-9-22-15(23-16(13)25(12)10(2)3)11(8-19)14(20)17-21-6-7-27-17/h6-12,19-20H,5H2,1-4H3/b19-8+,20-14-.
What are the key properties of 2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one has a molecular weight of 385.50 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-diimino-1-(1,3-thiazol-2-yl)propan-2-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one is sourced from PubChem (CID 123304473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).