4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine

C19H19N5O2S — CID 58217538

IUPAC4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccccc2)nc1Nc1ccc2c(c1)S(=O)(=O)NCC2
InChIInChI=1S/C19H19N5O2S/c1-13-12-20-19(23-15-5-3-2-4-6-15)24-18(13)22-16-8-7-14-9-10-21-27(25,26)17(14)11-16/h2-8,11-12,21H,9-10H2,1H3,(H2,20,22,23,24)
InChIKeyKLQHGQJZPGHCPO-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.11
Rot. Bonds4

About 4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine

4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine (PubChem CID 58217538) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine
PubChem CID58217538
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccccc2)nc1Nc1ccc2c(c1)S(=O)(=O)NCC2
InChIInChI=1S/C19H19N5O2S/c1-13-12-20-19(23-15-5-3-2-4-6-15)24-18(13)22-16-8-7-14-9-10-21-27(25,26)17(14)11-16/h2-8,11-12,21H,9-10H2,1H3,(H2,20,22,23,24)
InChIKeyKLQHGQJZPGHCPO-UHFFFAOYSA-N
XLogP3.11
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

5-methyl-4-N-(3-methyl-2,3-dihydro-1H-inden-5-yl)-2-N-phenylpyrimidine-2,4-diamine
CID 59777611
7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one
CID 58956294
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 155572683
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
6,6-dioxo-N-phenyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
CID 104609529
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
4-N-cyclohexyl-5-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 175747416
1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 135377099
N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
CID 174897279

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine (CID 58217538) is 4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine is Cc1cnc(Nc2ccccc2)nc1Nc1ccc2c(c1)S(=O)(=O)NCC2.
What is the InChIKey of 4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine?
The InChIKey is KLQHGQJZPGHCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-13-12-20-19(23-15-5-3-2-4-6-15)24-18(13)22-16-8-7-14-9-10-21-27(25,26)17(14)11-16/h2-8,11-12,21H,9-10H2,1H3,(H2,20,22,23,24).
What are the key properties of 4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine?
4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine has a molecular weight of 381.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 58217538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).