4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one

C11H12N6OS — CID 143942342

IUPAC4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
SMILES[H]/N=C/C(=C\N)Nc1nc(SC)nc2cc[nH]c(=O)c12
InChIInChI=1S/C11H12N6OS/c1-19-11-16-7-2-3-14-10(18)8(7)9(17-11)15-6(4-12)5-13/h2-5,12H,13H2,1H3,(H,14,18)(H,15,16,17)/b6-5+,12-4+
InChIKeyXUYKBRODMYYMPK-NWRYNTLESA-N
MW276.32 g/mol
LogP0.90
Rot. Bonds4

About 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one

4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 143942342) has the molecular formula C11H12N6OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID143942342
Molecular FormulaC11H12N6OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
SMILES[H]/N=C/C(=C\N)Nc1nc(SC)nc2cc[nH]c(=O)c12
InChIInChI=1S/C11H12N6OS/c1-19-11-16-7-2-3-14-10(18)8(7)9(17-11)15-6(4-12)5-13/h2-5,12H,13H2,1H3,(H,14,18)(H,15,16,17)/b6-5+,12-4+
InChIKeyXUYKBRODMYYMPK-NWRYNTLESA-N
XLogP0.90
TPSA120.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one (CID 143942342) is 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one is [H]/N=C/C(=C\N)Nc1nc(SC)nc2cc[nH]c(=O)c12.
What is the InChIKey of 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is XUYKBRODMYYMPK-NWRYNTLESA-N. The full InChI is InChI=1S/C11H12N6OS/c1-19-11-16-7-2-3-14-10(18)8(7)9(17-11)15-6(4-12)5-13/h2-5,12H,13H2,1H3,(H,14,18)(H,15,16,17)/b6-5+,12-4+.
What are the key properties of 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 276.32 g/mol, XLogP of 0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 143942342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).