2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine

C13H16F3N7O — CID 162635741

IUPAC2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine
SMILESCc1nc(C(F)(F)F)ncc1CN1CCOC(c2nnnn2C)C1
InChIInChI=1S/C13H16F3N7O/c1-8-9(5-17-12(18-8)13(14,15)16)6-23-3-4-24-10(7-23)11-19-20-21-22(11)2/h5,10H,3-4,6-7H2,1-2H3
InChIKeyLQKZEDQUOCXJCW-UHFFFAOYSA-N
MW343.31 g/mol
LogP0.90
Rot. Bonds3

About 2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine

2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine (PubChem CID 162635741) has the molecular formula C13H16F3N7O and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine
PubChem CID162635741
Molecular FormulaC13H16F3N7O
Molecular Weight343.31 g/mol
Exact Mass343.14
IUPAC Name2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine
SMILESCc1nc(C(F)(F)F)ncc1CN1CCOC(c2nnnn2C)C1
InChIInChI=1S/C13H16F3N7O/c1-8-9(5-17-12(18-8)13(14,15)16)6-23-3-4-24-10(7-23)11-19-20-21-22(11)2/h5,10H,3-4,6-7H2,1-2H3
InChIKeyLQKZEDQUOCXJCW-UHFFFAOYSA-N
XLogP0.90
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine?
The IUPAC name of 2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine (CID 162635741) is 2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine is Cc1nc(C(F)(F)F)ncc1CN1CCOC(c2nnnn2C)C1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine?
The InChIKey is LQKZEDQUOCXJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7O/c1-8-9(5-17-12(18-8)13(14,15)16)6-23-3-4-24-10(7-23)11-19-20-21-22(11)2/h5,10H,3-4,6-7H2,1-2H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine?
2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine has a molecular weight of 343.31 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]morpholine is sourced from PubChem (CID 162635741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).