1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea

C21H27N5O4S — CID 70684413

IUPAC1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)S(=O)(=O)CCC3)cc1
InChIInChI=1S/C21H27N5O4S/c1-3-22-21(27)23-16-8-6-15(7-9-16)19-24-17-5-4-12-31(28,29)18(17)20(25-19)26-10-11-30-13-14(26)2/h6-9,14H,3-5,10-13H2,1-2H3,(H2,22,23,27)/t14-/m0/s1
InChIKeyWYMTXCBVHNGIIC-AWEZNQCLSA-N
MW445.55 g/mol
LogP2.23
Rot. Bonds4

About 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 70684413) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea
PubChem CID70684413
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)S(=O)(=O)CCC3)cc1
InChIInChI=1S/C21H27N5O4S/c1-3-22-21(27)23-16-8-6-15(7-9-16)19-24-17-5-4-12-31(28,29)18(17)20(25-19)26-10-11-30-13-14(26)2/h6-9,14H,3-5,10-13H2,1-2H3,(H2,22,23,27)/t14-/m0/s1
InChIKeyWYMTXCBVHNGIIC-AWEZNQCLSA-N
XLogP2.23
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea (CID 70684413) is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)S(=O)(=O)CCC3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is WYMTXCBVHNGIIC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-3-22-21(27)23-16-8-6-15(7-9-16)19-24-17-5-4-12-31(28,29)18(17)20(25-19)26-10-11-30-13-14(26)2/h6-9,14H,3-5,10-13H2,1-2H3,(H2,22,23,27)/t14-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 445.55 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 70684413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).