N-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide

C24H24N6O3S — CID 25063021

IUPACN-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2)cc1
InChIInChI=1S/C24H24N6O3S/c25-10-12-26-23(31)20-5-3-19(4-6-20)22-9-11-27-24(29-22)28-21-7-1-18(2-8-21)17-30-13-15-34(32,33)16-14-30/h1-9,11H,12-17H2,(H,26,31)(H,27,28,29)
InChIKeyQYRJYUJVVWXZQA-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.37
Rot. Bonds7

About N-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide (PubChem CID 25063021) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide
PubChem CID25063021
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC NameN-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2)cc1
InChIInChI=1S/C24H24N6O3S/c25-10-12-26-23(31)20-5-3-19(4-6-20)22-9-11-27-24(29-22)28-21-7-1-18(2-8-21)17-30-13-15-34(32,33)16-14-30/h1-9,11H,12-17H2,(H,26,31)(H,27,28,29)
InChIKeyQYRJYUJVVWXZQA-UHFFFAOYSA-N
XLogP2.37
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide (CID 25063021) is N-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide is N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide?
The InChIKey is QYRJYUJVVWXZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c25-10-12-26-23(31)20-5-3-19(4-6-20)22-9-11-27-24(29-22)28-21-7-1-18(2-8-21)17-30-13-15-34(32,33)16-14-30/h1-9,11H,12-17H2,(H,26,31)(H,27,28,29).
What are the key properties of N-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide has a molecular weight of 476.56 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 25063021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).