2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine

C12H18N6S — CID 131897110

IUPAC2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine
SMILESCCCc1cc(NCCSc2ncn[nH]2)nc(C)n1
InChIInChI=1S/C12H18N6S/c1-3-4-10-7-11(17-9(2)16-10)13-5-6-19-12-14-8-15-18-12/h7-8H,3-6H2,1-2H3,(H,13,16,17)(H,14,15,18)
InChIKeyMXPIHSIAKMQZBT-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.06
Rot. Bonds7

About 2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine

2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine (PubChem CID 131897110) has the molecular formula C12H18N6S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine
PubChem CID131897110
Molecular FormulaC12H18N6S
Molecular Weight278.38 g/mol
Exact Mass278.13
IUPAC Name2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine
SMILESCCCc1cc(NCCSc2ncn[nH]2)nc(C)n1
InChIInChI=1S/C12H18N6S/c1-3-4-10-7-11(17-9(2)16-10)13-5-6-19-12-14-8-15-18-12/h7-8H,3-6H2,1-2H3,(H,13,16,17)(H,14,15,18)
InChIKeyMXPIHSIAKMQZBT-UHFFFAOYSA-N
XLogP2.06
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine (CID 131897110) is 2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine is CCCc1cc(NCCSc2ncn[nH]2)nc(C)n1.
What is the InChIKey of 2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine?
The InChIKey is MXPIHSIAKMQZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S/c1-3-4-10-7-11(17-9(2)16-10)13-5-6-19-12-14-8-15-18-12/h7-8H,3-6H2,1-2H3,(H,13,16,17)(H,14,15,18).
What are the key properties of 2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine?
2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine has a molecular weight of 278.38 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 131897110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).