methyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate

C20H25ClF2N4O3S — CID 160907457

IUPACmethyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate
SMILESCOC(=O)CCC(CCl)Oc1cc(NC2CCC(F)(F)CC2)nc(-c2nc(C)cs2)n1
InChIInChI=1S/C20H25ClF2N4O3S/c1-12-11-31-19(24-12)18-26-15(25-13-5-7-20(22,23)8-6-13)9-16(27-18)30-14(10-21)3-4-17(28)29-2/h9,11,13-14H,3-8,10H2,1-2H3,(H,25,26,27)
InChIKeySQIGWBHVEGHLRX-UHFFFAOYSA-N
MW474.96 g/mol
LogP4.84
Rot. Bonds9

About methyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate

methyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate (PubChem CID 160907457) has the molecular formula C20H25ClF2N4O3S and a molecular weight of 474.96 g/mol. Its IUPAC name is methyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate
PubChem CID160907457
Molecular FormulaC20H25ClF2N4O3S
Molecular Weight474.96 g/mol
Exact Mass474.13
IUPAC Namemethyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate
SMILESCOC(=O)CCC(CCl)Oc1cc(NC2CCC(F)(F)CC2)nc(-c2nc(C)cs2)n1
InChIInChI=1S/C20H25ClF2N4O3S/c1-12-11-31-19(24-12)18-26-15(25-13-5-7-20(22,23)8-6-13)9-16(27-18)30-14(10-21)3-4-17(28)29-2/h9,11,13-14H,3-8,10H2,1-2H3,(H,25,26,27)
InChIKeySQIGWBHVEGHLRX-UHFFFAOYSA-N
XLogP4.84
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-difluorocyclopentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
CID 139319863
N-cyclohexyl-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
CID 139319883
6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxypyrimidin-4-amine
CID 139300367
1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethanone
CID 139300536
N-(2-bicyclo[2.2.1]heptanyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
CID 139319810
[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate
CID 139300232
6-chloro-N-(4,4-difluorocyclohexyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-amine
CID 139300814
ethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate
CID 139300131
N-(4,4-difluorocyclohexyl)-6-methoxy-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
CID 139319894
6-chloro-N-(4,4-difluorocyclohexyl)-2-(4-methylcyclopenta-1,3-dien-1-yl)pyrimidin-4-amine
CID 158994617
methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butanoate
CID 43536243
1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride
CID 139300213

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate?
The IUPAC name of methyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate (CID 160907457) is methyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate.
What is the SMILES notation for methyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate?
The canonical SMILES for methyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate is COC(=O)CCC(CCl)Oc1cc(NC2CCC(F)(F)CC2)nc(-c2nc(C)cs2)n1.
What is the InChIKey of methyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate?
The InChIKey is SQIGWBHVEGHLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF2N4O3S/c1-12-11-31-19(24-12)18-26-15(25-13-5-7-20(22,23)8-6-13)9-16(27-18)30-14(10-21)3-4-17(28)29-2/h9,11,13-14H,3-8,10H2,1-2H3,(H,25,26,27).
What are the key properties of methyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate?
methyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate has a molecular weight of 474.96 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[6-[(4,4-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]oxypentanoate is sourced from PubChem (CID 160907457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).