1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C21H24F3N5O3 — CID 59634412

IUPAC1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESC[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCC(F)(F)F)cc2)nc2c1COCC2
InChIInChI=1S/C21H24F3N5O3/c1-13-10-32-9-7-29(13)19-16-11-31-8-6-17(16)27-18(28-19)14-2-4-15(5-3-14)26-20(30)25-12-21(22,23)24/h2-5,13H,6-12H2,1H3,(H2,25,26,30)/t13-/m0/s1
InChIKeyIEDHRYFMNRWENU-ZDUSSCGKSA-N
MW451.45 g/mol
LogP3.13
Rot. Bonds4

About 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 59634412) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID59634412
Molecular FormulaC21H24F3N5O3
Molecular Weight451.45 g/mol
Exact Mass451.18
IUPAC Name1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESC[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCC(F)(F)F)cc2)nc2c1COCC2
InChIInChI=1S/C21H24F3N5O3/c1-13-10-32-9-7-29(13)19-16-11-31-8-6-17(16)27-18(28-19)14-2-4-15(5-3-14)26-20(30)25-12-21(22,23)24/h2-5,13H,6-12H2,1H3,(H2,25,26,30)/t13-/m0/s1
InChIKeyIEDHRYFMNRWENU-ZDUSSCGKSA-N
XLogP3.13
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 59634412) is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCC(F)(F)F)cc2)nc2c1COCC2.
What is the InChIKey of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is IEDHRYFMNRWENU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24F3N5O3/c1-13-10-32-9-7-29(13)19-16-11-31-8-6-17(16)27-18(28-19)14-2-4-15(5-3-14)26-20(30)25-12-21(22,23)24/h2-5,13H,6-12H2,1H3,(H2,25,26,30)/t13-/m0/s1.
What are the key properties of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 451.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 59634412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).