2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

C18H18ClN7O3S — CID 24856977

IUPAC2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(N)cc(N(CC(=O)NO)c2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
InChIInChI=1S/C18H18ClN7O3S/c1-9-4-3-5-11(19)16(9)24-17(28)12-7-21-18(30-12)26(8-15(27)25-29)14-6-13(20)22-10(2)23-14/h3-7,29H,8H2,1-2H3,(H,24,28)(H,25,27)(H2,20,22,23)
InChIKeyDZHIOWDUNSAQDE-UHFFFAOYSA-N
MW447.91 g/mol
LogP2.68
Rot. Bonds6

About 2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 24856977) has the molecular formula C18H18ClN7O3S and a molecular weight of 447.91 g/mol. Its IUPAC name is 2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID24856977
Molecular FormulaC18H18ClN7O3S
Molecular Weight447.91 g/mol
Exact Mass447.09
IUPAC Name2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(N)cc(N(CC(=O)NO)c2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
InChIInChI=1S/C18H18ClN7O3S/c1-9-4-3-5-11(19)16(9)24-17(28)12-7-21-18(30-12)26(8-15(27)25-29)14-6-13(20)22-10(2)23-14/h3-7,29H,8H2,1-2H3,(H,24,28)(H,25,27)(H2,20,22,23)
InChIKeyDZHIOWDUNSAQDE-UHFFFAOYSA-N
XLogP2.68
TPSA146.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.91
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 24856897
tert-butyl-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamic acid
CID 90258431
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 24856818
N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 11269410
N-(2-chloro-6-methylphenyl)-2-(methylamino)-1,3-thiazole-5-carboxamide;propane
CID 144756148
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 167200469
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(methylideneamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 143223112
pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate
CID 11650132
5-amino-N-(2-chloro-6-methylphenyl)pyrazine-2-carboxamide
CID 107376052
2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 90367547
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 75989634
N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 163698238

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 24856977) is 2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1nc(N)cc(N(CC(=O)NO)c2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1.
What is the InChIKey of 2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is DZHIOWDUNSAQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O3S/c1-9-4-3-5-11(19)16(9)24-17(28)12-7-21-18(30-12)26(8-15(27)25-29)14-6-13(20)22-10(2)23-14/h3-7,29H,8H2,1-2H3,(H,24,28)(H,25,27)(H2,20,22,23).
What are the key properties of 2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 447.91 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-methylpyrimidin-4-yl)-[2-(hydroxyamino)-2-oxoethyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24856977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).