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

C20H25N5O4S — CID 62707452

IUPAC1-ethyl-3-[4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc1
InChIInChI=1S/C20H25N5O4S/c1-2-21-20(26)22-15-5-3-14(4-6-15)18-23-17-7-12-30(27,28)13-16(17)19(24-18)25-8-10-29-11-9-25/h3-6H,2,7-13H2,1H3,(H2,21,22,26)
InChIKeyLLCAMIQEPODOTL-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.59
Rot. Bonds4

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

1-ethyl-3-[4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 62707452) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)phenyl]urea
PubChem CID62707452
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name1-ethyl-3-[4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc1
InChIInChI=1S/C20H25N5O4S/c1-2-21-20(26)22-15-5-3-14(4-6-15)18-23-17-7-12-30(27,28)13-16(17)19(24-18)25-8-10-29-11-9-25/h3-6H,2,7-13H2,1H3,(H2,21,22,26)
InChIKeyLLCAMIQEPODOTL-UHFFFAOYSA-N
XLogP1.59
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)phenyl]urea (CID 62707452) is 1-ethyl-3-[4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc1.
What is the InChIKey of 1-ethyl-3-[4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)phenyl]urea?
The InChIKey is LLCAMIQEPODOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-2-21-20(26)22-15-5-3-14(4-6-15)18-23-17-7-12-30(27,28)13-16(17)19(24-18)25-8-10-29-11-9-25/h3-6H,2,7-13H2,1H3,(H2,21,22,26).
What are the key properties of 1-ethyl-3-[4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)phenyl]urea?
1-ethyl-3-[4-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 431.52 g/mol, XLogP of 1.59, 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-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 62707452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).