N-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine

C14H18F2N4OS — CID 139319859

IUPACN-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESCOc1cc(NCCCC(C)(F)F)nc(-c2nc(C)cs2)n1
InChIInChI=1S/C14H18F2N4OS/c1-9-8-22-13(18-9)12-19-10(7-11(20-12)21-3)17-6-4-5-14(2,15)16/h7-8H,4-6H2,1-3H3,(H,17,19,20)
InChIKeyAMZUGHIFZBZSMZ-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.76
Rot. Bonds7

About N-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine

N-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine (PubChem CID 139319859) has the molecular formula C14H18F2N4OS and a molecular weight of 328.39 g/mol. Its IUPAC name is N-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
PubChem CID139319859
Molecular FormulaC14H18F2N4OS
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC NameN-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESCOc1cc(NCCCC(C)(F)F)nc(-c2nc(C)cs2)n1
InChIInChI=1S/C14H18F2N4OS/c1-9-8-22-13(18-9)12-19-10(7-11(20-12)21-3)17-6-4-5-14(2,15)16/h7-8H,4-6H2,1-3H3,(H,17,19,20)
InChIKeyAMZUGHIFZBZSMZ-UHFFFAOYSA-N
XLogP3.76
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The IUPAC name of N-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine (CID 139319859) is N-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine is COc1cc(NCCCC(C)(F)F)nc(-c2nc(C)cs2)n1.
What is the InChIKey of N-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The InChIKey is AMZUGHIFZBZSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4OS/c1-9-8-22-13(18-9)12-19-10(7-11(20-12)21-3)17-6-4-5-14(2,15)16/h7-8H,4-6H2,1-3H3,(H,17,19,20).
What are the key properties of N-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
N-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine has a molecular weight of 328.39 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluoropentyl)-6-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 139319859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).