2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine

C12H19N7S — CID 50975711

IUPAC2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine
SMILESCc1nc(NCCSc2nnnn2C)cc(C(C)C)n1
InChIInChI=1S/C12H19N7S/c1-8(2)10-7-11(15-9(3)14-10)13-5-6-20-12-16-17-18-19(12)4/h7-8H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyPWVFTFHGYUTECJ-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.64
Rot. Bonds6

About 2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine

2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine (PubChem CID 50975711) has the molecular formula C12H19N7S and a molecular weight of 293.40 g/mol. Its IUPAC name is 2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine
PubChem CID50975711
Molecular FormulaC12H19N7S
Molecular Weight293.40 g/mol
Exact Mass293.14
IUPAC Name2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine
SMILESCc1nc(NCCSc2nnnn2C)cc(C(C)C)n1
InChIInChI=1S/C12H19N7S/c1-8(2)10-7-11(15-9(3)14-10)13-5-6-20-12-16-17-18-19(12)4/h7-8H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyPWVFTFHGYUTECJ-UHFFFAOYSA-N
XLogP1.64
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.64
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 2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine (CID 50975711) is 2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine is Cc1nc(NCCSc2nnnn2C)cc(C(C)C)n1.
What is the InChIKey of 2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is PWVFTFHGYUTECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7S/c1-8(2)10-7-11(15-9(3)14-10)13-5-6-20-12-16-17-18-19(12)4/h7-8H,5-6H2,1-4H3,(H,13,14,15).
What are the key properties of 2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine?
2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 293.40 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 50975711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).