(7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine

C11H11ClF3N3O3 — CID 129409060

IUPAC(7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine
SMILESFC(F)(F)[C@@H]1COc2c(nc(Cl)nc2N2CCOCC2)O1
InChIInChI=1S/C11H11ClF3N3O3/c12-10-16-8(18-1-3-19-4-2-18)7-9(17-10)21-6(5-20-7)11(13,14)15/h6H,1-5H2/t6-/m0/s1
InChIKeyKSAWDKJKHLQUQV-LURJTMIESA-N
MW325.67 g/mol
LogP1.67
Rot. Bonds1

About (7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine

(7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine (PubChem CID 129409060) has the molecular formula C11H11ClF3N3O3 and a molecular weight of 325.67 g/mol. Its IUPAC name is (7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine.

Molecular Properties

Compound Name(7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine
PubChem CID129409060
Molecular FormulaC11H11ClF3N3O3
Molecular Weight325.67 g/mol
Exact Mass325.04
IUPAC Name(7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine
SMILESFC(F)(F)[C@@H]1COc2c(nc(Cl)nc2N2CCOCC2)O1
InChIInChI=1S/C11H11ClF3N3O3/c12-10-16-8(18-1-3-19-4-2-18)7-9(17-10)21-6(5-20-7)11(13,14)15/h6H,1-5H2/t6-/m0/s1
InChIKeyKSAWDKJKHLQUQV-LURJTMIESA-N
XLogP1.67
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine?
The IUPAC name of (7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine (CID 129409060) is (7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine.
What is the SMILES notation for (7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine?
The canonical SMILES for (7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine is FC(F)(F)[C@@H]1COc2c(nc(Cl)nc2N2CCOCC2)O1.
What is the InChIKey of (7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine?
The InChIKey is KSAWDKJKHLQUQV-LURJTMIESA-N. The full InChI is InChI=1S/C11H11ClF3N3O3/c12-10-16-8(18-1-3-19-4-2-18)7-9(17-10)21-6(5-20-7)11(13,14)15/h6H,1-5H2/t6-/m0/s1.
What are the key properties of (7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine?
(7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine has a molecular weight of 325.67 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-chloro-4-morpholin-4-yl-7-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidine is sourced from PubChem (CID 129409060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).