2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride

C14H20Cl2F3N3O — CID 11689299

IUPAC2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CCOc1nc(C2CC2)nc2c1CCNCC2
InChIInChI=1S/C14H18F3N3O.2ClH/c15-14(16,17)5-8-21-13-10-3-6-18-7-4-11(10)19-12(20-13)9-1-2-9;;/h9,18H,1-8H2;2*1H
InChIKeyKANJFOMIVWKNLB-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.22
Rot. Bonds4

About 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride

2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride (PubChem CID 11689299) has the molecular formula C14H20Cl2F3N3O and a molecular weight of 374.23 g/mol. Its IUPAC name is 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride.

Molecular Properties

Compound Name2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride
PubChem CID11689299
Molecular FormulaC14H20Cl2F3N3O
Molecular Weight374.23 g/mol
Exact Mass373.09
IUPAC Name2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CCOc1nc(C2CC2)nc2c1CCNCC2
InChIInChI=1S/C14H18F3N3O.2ClH/c15-14(16,17)5-8-21-13-10-3-6-18-7-4-11(10)19-12(20-13)9-1-2-9;;/h9,18H,1-8H2;2*1H
InChIKeyKANJFOMIVWKNLB-UHFFFAOYSA-N
XLogP3.22
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride?
The IUPAC name of 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride (CID 11689299) is 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride.
What is the SMILES notation for 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride?
The canonical SMILES for 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride is Cl.Cl.FC(F)(F)CCOc1nc(C2CC2)nc2c1CCNCC2.
What is the InChIKey of 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride?
The InChIKey is KANJFOMIVWKNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O.2ClH/c15-14(16,17)5-8-21-13-10-3-6-18-7-4-11(10)19-12(20-13)9-1-2-9;;/h9,18H,1-8H2;2*1H.
What are the key properties of 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride?
2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride has a molecular weight of 374.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride is sourced from PubChem (CID 11689299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).