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

C21H27N5O4S — CID 62705171

IUPAC1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CS(=O)(=O)CC3)cc1
InChIInChI=1S/C21H27N5O4S/c1-3-22-21(27)23-16-6-4-15(5-7-16)19-24-18-8-11-31(28,29)13-17(18)20(25-19)26-9-10-30-12-14(26)2/h4-7,14H,3,8-13H2,1-2H3,(H2,22,23,27)/t14-/m0/s1
InChIKeyNLFYWTSGSCFECR-AWEZNQCLSA-N
MW445.55 g/mol
LogP1.98
Rot. Bonds4

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

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 62705171) 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]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
PubChem CID62705171
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CS(=O)(=O)CC3)cc1
InChIInChI=1S/C21H27N5O4S/c1-3-22-21(27)23-16-6-4-15(5-7-16)19-24-18-8-11-31(28,29)13-17(18)20(25-19)26-9-10-30-12-14(26)2/h4-7,14H,3,8-13H2,1-2H3,(H2,22,23,27)/t14-/m0/s1
InChIKeyNLFYWTSGSCFECR-AWEZNQCLSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

Gdc-0349
CID 59239165
(S)-1-(4-(7,7-dimethyl-4-(3-methylmorpholino)-6,6-dioxido-5,7-dihydrothieno(3,4-d)pyrimidin-2-yl)phenyl)-3-ethylurea
CID 71547699
1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
CID 25168990
Urea deriv. 33
CID 5329839
Urea deriv. 34
CID 5329840
1-ethyl-3-[4-[(1R,9S)-6-[(3S)-3-methylmorpholin-4-yl]-12-methylsulfonyl-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea
CID 71717638
4-[6-(1-Methylsulfonylcyclopropyl)-2-phenylpyrimidin-4-yl]morpholine
CID 71584165
1-[4-[4-(Cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methyl-urea
CID 24803339
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-phenylurea
CID 24803991
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 24803992
1-(4-fluorophenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 24803993
3-ethyl-1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 24804168

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-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-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea (CID 62705171) is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-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-[(3S)-3-methylmorpholin-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-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CS(=O)(=O)CC3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is NLFYWTSGSCFECR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-3-22-21(27)23-16-6-4-15(5-7-16)19-24-18-8-11-31(28,29)13-17(18)20(25-19)26-9-10-30-12-14(26)2/h4-7,14H,3,8-13H2,1-2H3,(H2,22,23,27)/t14-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 445.55 g/mol, XLogP of 1.98, 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]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 62705171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).