(3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine

C14H19ClF2N4O — CID 59239647

IUPAC(3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(Cl)nc2c1CCN(CC(F)F)C2
InChIInChI=1S/C14H19ClF2N4O/c1-9-8-22-5-4-21(9)13-10-2-3-20(7-12(16)17)6-11(10)18-14(15)19-13/h9,12H,2-8H2,1H3/t9-/m0/s1
InChIKeyGNJRENCQJVWVGB-VIFPVBQESA-N
MW332.78 g/mol
LogP1.98
Rot. Bonds3

About (3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 59239647) has the molecular formula C14H19ClF2N4O and a molecular weight of 332.78 g/mol. Its IUPAC name is (3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID59239647
Molecular FormulaC14H19ClF2N4O
Molecular Weight332.78 g/mol
Exact Mass332.12
IUPAC Name(3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(Cl)nc2c1CCN(CC(F)F)C2
InChIInChI=1S/C14H19ClF2N4O/c1-9-8-22-5-4-21(9)13-10-2-3-20(7-12(16)17)6-11(10)18-14(15)19-13/h9,12H,2-8H2,1H3/t9-/m0/s1
InChIKeyGNJRENCQJVWVGB-VIFPVBQESA-N
XLogP1.98
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine (CID 59239647) is (3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1c1nc(Cl)nc2c1CCN(CC(F)F)C2.
What is the InChIKey of (3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is GNJRENCQJVWVGB-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19ClF2N4O/c1-9-8-22-5-4-21(9)13-10-2-3-20(7-12(16)17)6-11(10)18-14(15)19-13/h9,12H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 332.78 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-chloro-7-(2,2-difluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 59239647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).