(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C10H10N8 — CID 51539224

IUPAC(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cc(C)nc(N/C=C(/C#N)c2nn[nH]n2)n1
InChIInChI=1S/C10H10N8/c1-6-3-7(2)14-10(13-6)12-5-8(4-11)9-15-17-18-16-9/h3,5H,1-2H3,(H,12,13,14)(H,15,16,17,18)/b8-5-
InChIKeyKKAQVPUZXVEFND-YVMONPNESA-N
MW242.25 g/mol
LogP0.58
Rot. Bonds3

About (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 51539224) has the molecular formula C10H10N8 and a molecular weight of 242.25 g/mol. Its IUPAC name is (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID51539224
Molecular FormulaC10H10N8
Molecular Weight242.25 g/mol
Exact Mass242.10
IUPAC Name(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cc(C)nc(N/C=C(/C#N)c2nn[nH]n2)n1
InChIInChI=1S/C10H10N8/c1-6-3-7(2)14-10(13-6)12-5-8(4-11)9-15-17-18-16-9/h3,5H,1-2H3,(H,12,13,14)(H,15,16,17,18)/b8-5-
InChIKeyKKAQVPUZXVEFND-YVMONPNESA-N
XLogP0.58
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 51539224) is (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1cc(C)nc(N/C=C(/C#N)c2nn[nH]n2)n1.
What is the InChIKey of (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is KKAQVPUZXVEFND-YVMONPNESA-N. The full InChI is InChI=1S/C10H10N8/c1-6-3-7(2)14-10(13-6)12-5-8(4-11)9-15-17-18-16-9/h3,5H,1-2H3,(H,12,13,14)(H,15,16,17,18)/b8-5-.
What are the key properties of (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 242.25 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 51539224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).