4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide

C17H26F3N5OS — CID 90957916

IUPAC4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide
SMILESCc1nc(NCCC(F)(F)F)nc(NC2(C)CCC(CO)C2C)c1C(N)=S
InChIInChI=1S/C17H26F3N5OS/c1-9-11(8-26)4-5-16(9,3)25-14-12(13(21)27)10(2)23-15(24-14)22-7-6-17(18,19)20/h9,11,26H,4-8H2,1-3H3,(H2,21,27)(H2,22,23,24,25)
InChIKeyALQYZRHCDZKSTH-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.99
Rot. Bonds7

About 4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide

4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide (PubChem CID 90957916) has the molecular formula C17H26F3N5OS and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide
PubChem CID90957916
Molecular FormulaC17H26F3N5OS
Molecular Weight405.49 g/mol
Exact Mass405.18
IUPAC Name4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide
SMILESCc1nc(NCCC(F)(F)F)nc(NC2(C)CCC(CO)C2C)c1C(N)=S
InChIInChI=1S/C17H26F3N5OS/c1-9-11(8-26)4-5-16(9,3)25-14-12(13(21)27)10(2)23-15(24-14)22-7-6-17(18,19)20/h9,11,26H,4-8H2,1-3H3,(H2,21,27)(H2,22,23,24,25)
InChIKeyALQYZRHCDZKSTH-UHFFFAOYSA-N
XLogP2.99
TPSA96.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide?
The IUPAC name of 4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide (CID 90957916) is 4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide?
The canonical SMILES for 4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide is Cc1nc(NCCC(F)(F)F)nc(NC2(C)CCC(CO)C2C)c1C(N)=S.
What is the InChIKey of 4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide?
The InChIKey is ALQYZRHCDZKSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5OS/c1-9-11(8-26)4-5-16(9,3)25-14-12(13(21)27)10(2)23-15(24-14)22-7-6-17(18,19)20/h9,11,26H,4-8H2,1-3H3,(H2,21,27)(H2,22,23,24,25).
What are the key properties of 4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide?
4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide has a molecular weight of 405.49 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methyl-2-(3,3,3-trifluoropropylamino)pyrimidine-5-carbothioamide is sourced from PubChem (CID 90957916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).