1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea

C23H26N6O3S — CID 10389822

IUPAC1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1Nc1ncccn1
InChIInChI=1S/C23H26N6O3S/c1-17-3-6-20(15-21(17)28-22-24-9-2-10-25-22)27-23(30)26-19-7-4-18(5-8-19)16-29-11-13-33(31,32)14-12-29/h2-10,15H,11-14,16H2,1H3,(H,24,25,28)(H2,26,27,30)
InChIKeyJJQSBVMMCXXFSJ-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.40
Rot. Bonds6

About 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea

1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea (PubChem CID 10389822) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea
PubChem CID10389822
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1Nc1ncccn1
InChIInChI=1S/C23H26N6O3S/c1-17-3-6-20(15-21(17)28-22-24-9-2-10-25-22)27-23(30)26-19-7-4-18(5-8-19)16-29-11-13-33(31,32)14-12-29/h2-10,15H,11-14,16H2,1H3,(H,24,25,28)(H2,26,27,30)
InChIKeyJJQSBVMMCXXFSJ-UHFFFAOYSA-N
XLogP3.40
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(pyrimidin-2-ylamino)phenyl]urea?
The IUPAC name of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea (CID 10389822) is 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea.
What is the SMILES notation for 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea?
The canonical SMILES for 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1Nc1ncccn1.
What is the InChIKey of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea?
The InChIKey is JJQSBVMMCXXFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-17-3-6-20(15-21(17)28-22-24-9-2-10-25-22)27-23(30)26-19-7-4-18(5-8-19)16-29-11-13-33(31,32)14-12-29/h2-10,15H,11-14,16H2,1H3,(H,24,25,28)(H2,26,27,30).
What are the key properties of 1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea?
1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea has a molecular weight of 466.57 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(pyrimidin-2-ylamino)phenyl]urea is sourced from PubChem (CID 10389822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).