1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea

C19H23N5O4S — CID 78107134

IUPAC1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C19H23N5O4S/c1-12-9-28-8-7-24(12)18-15-10-29(26,27)11-16(15)22-17(23-18)13-3-5-14(6-4-13)21-19(25)20-2/h3-6,12H,7-11H2,1-2H3,(H2,20,21,25)
InChIKeyJHPHVOVQKZFJPF-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.55
Rot. Bonds3

About 1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea

1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 78107134) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID78107134
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C19H23N5O4S/c1-12-9-28-8-7-24(12)18-15-10-29(26,27)11-16(15)22-17(23-18)13-3-5-14(6-4-13)21-19(25)20-2/h3-6,12H,7-11H2,1-2H3,(H2,20,21,25)
InChIKeyJHPHVOVQKZFJPF-UHFFFAOYSA-N
XLogP1.55
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Related Compounds

1-cyclopropyl-3-[4-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 71547865
1-(2-hydroxyethyl)-3-[4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912976
1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 66687190
2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 66686909
1-cyclobutyl-3-[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]urea
CID 77453133
1-[4-[7,7-dimethyl-4-(3-methylmorpholin-4-yl)-6,6-dioxo-5H-thieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(oxetan-3-yl)urea
CID 78107317
1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912386
1-cyclopropyl-3-[4-[5-methyl-4-(3-methylmorpholin-4-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 78107357
1-[4-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 67179227
1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 121408558
1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 71548515
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 75252048

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 78107134) is 1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CS(=O)(=O)C3)cc1.
What is the InChIKey of 1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is JHPHVOVQKZFJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-12-9-28-8-7-24(12)18-15-10-29(26,27)11-16(15)22-17(23-18)13-3-5-14(6-4-13)21-19(25)20-2/h3-6,12H,7-11H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 417.49 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 78107134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).