2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine

C13H13N7S — CID 1253683

IUPAC2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine
SMILESCc1ncc(CSc2nnnn2-c2ccccc2)c(N)n1
InChIInChI=1S/C13H13N7S/c1-9-15-7-10(12(14)16-9)8-21-13-17-18-19-20(13)11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H2,14,15,16)
InChIKeyQQHXLENGEQTZST-UHFFFAOYSA-N
MW299.36 g/mol
LogP1.64
Rot. Bonds4

About 2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine

2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine (PubChem CID 1253683) has the molecular formula C13H13N7S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine
PubChem CID1253683
Molecular FormulaC13H13N7S
Molecular Weight299.36 g/mol
Exact Mass299.10
IUPAC Name2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine
SMILESCc1ncc(CSc2nnnn2-c2ccccc2)c(N)n1
InChIInChI=1S/C13H13N7S/c1-9-15-7-10(12(14)16-9)8-21-13-17-18-19-20(13)11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H2,14,15,16)
InChIKeyQQHXLENGEQTZST-UHFFFAOYSA-N
XLogP1.64
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine (CID 1253683) is 2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine is Cc1ncc(CSc2nnnn2-c2ccccc2)c(N)n1.
What is the InChIKey of 2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine?
The InChIKey is QQHXLENGEQTZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7S/c1-9-15-7-10(12(14)16-9)8-21-13-17-18-19-20(13)11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H2,14,15,16).
What are the key properties of 2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine?
2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine has a molecular weight of 299.36 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrimidin-4-amine is sourced from PubChem (CID 1253683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).