1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C17H25N7OS — CID 56867694

IUPAC1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCCn1c(C)nnc1SCCNc1nc(C)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C17H25N7OS/c1-5-24-12(3)21-22-17(24)26-9-7-18-16-14-6-8-23(13(4)25)10-15(14)19-11(2)20-16/h5-10H2,1-4H3,(H,18,19,20)
InChIKeyGEDBESBEGMQQLV-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.81
Rot. Bonds6

About 1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 56867694) has the molecular formula C17H25N7OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID56867694
Molecular FormulaC17H25N7OS
Molecular Weight375.50 g/mol
Exact Mass375.18
IUPAC Name1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCCn1c(C)nnc1SCCNc1nc(C)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C17H25N7OS/c1-5-24-12(3)21-22-17(24)26-9-7-18-16-14-6-8-23(13(4)25)10-15(14)19-11(2)20-16/h5-10H2,1-4H3,(H,18,19,20)
InChIKeyGEDBESBEGMQQLV-UHFFFAOYSA-N
XLogP1.81
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 56867694) is 1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CCn1c(C)nnc1SCCNc1nc(C)nc2c1CCN(C(C)=O)C2.
What is the InChIKey of 1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is GEDBESBEGMQQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7OS/c1-5-24-12(3)21-22-17(24)26-9-7-18-16-14-6-8-23(13(4)25)10-15(14)19-11(2)20-16/h5-10H2,1-4H3,(H,18,19,20).
What are the key properties of 1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 375.50 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 56867694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).