1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea

C27H33N7O4S — CID 10482712

IUPAC1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1Nc1nccc(N2CCOCC2)n1
InChIInChI=1S/C27H33N7O4S/c1-20-2-5-23(18-24(20)31-26-28-9-8-25(32-26)34-10-14-38-15-11-34)30-27(35)29-22-6-3-21(4-7-22)19-33-12-16-39(36,37)17-13-33/h2-9,18H,10-17,19H2,1H3,(H,28,31,32)(H2,29,30,35)
InChIKeyJNSVFYORFFIMHV-UHFFFAOYSA-N
MW551.67 g/mol
LogP3.24
Rot. Bonds7

About 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea

1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea (PubChem CID 10482712) has the molecular formula C27H33N7O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea
PubChem CID10482712
Molecular FormulaC27H33N7O4S
Molecular Weight551.67 g/mol
Exact Mass551.23
IUPAC Name1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1Nc1nccc(N2CCOCC2)n1
InChIInChI=1S/C27H33N7O4S/c1-20-2-5-23(18-24(20)31-26-28-9-8-25(32-26)34-10-14-38-15-11-34)30-27(35)29-22-6-3-21(4-7-22)19-33-12-16-39(36,37)17-13-33/h2-9,18H,10-17,19H2,1H3,(H,28,31,32)(H2,29,30,35)
InChIKeyJNSVFYORFFIMHV-UHFFFAOYSA-N
XLogP3.24
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea?
The IUPAC name of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea (CID 10482712) is 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea.
What is the SMILES notation for 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea?
The canonical SMILES for 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1Nc1nccc(N2CCOCC2)n1.
What is the InChIKey of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea?
The InChIKey is JNSVFYORFFIMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4S/c1-20-2-5-23(18-24(20)31-26-28-9-8-25(32-26)34-10-14-38-15-11-34)30-27(35)29-22-6-3-21(4-7-22)19-33-12-16-39(36,37)17-13-33/h2-9,18H,10-17,19H2,1H3,(H,28,31,32)(H2,29,30,35).
What are the key properties of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea?
1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea has a molecular weight of 551.67 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]urea is sourced from PubChem (CID 10482712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).