N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine

C12H14F3N5O — CID 86804324

IUPACN-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine
SMILESCc1nn(C)c(OCC(F)(F)F)c1CNc1ncccn1
InChIInChI=1S/C12H14F3N5O/c1-8-9(6-18-11-16-4-3-5-17-11)10(20(2)19-8)21-7-12(13,14)15/h3-5H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyREVBSBSZGJHGTQ-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.07
Rot. Bonds5

About N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine

N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine (PubChem CID 86804324) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine
PubChem CID86804324
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC NameN-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine
SMILESCc1nn(C)c(OCC(F)(F)F)c1CNc1ncccn1
InChIInChI=1S/C12H14F3N5O/c1-8-9(6-18-11-16-4-3-5-17-11)10(20(2)19-8)21-7-12(13,14)15/h3-5H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyREVBSBSZGJHGTQ-UHFFFAOYSA-N
XLogP2.07
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-Ethoxy-4-iodo-5-methylpyrazol-1-yl)-5-ethylpyrimidine
CID 118430602
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpiperidin-4-amine
CID 51105076
1''-ethyl-3''-methyl-8''-(trifluoromethyl)-1'',4'',10'',11''-tetrahydro-13''H-spiro[cyclopropane-1,12''-[5,9](azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170394630
(R)-1,3,11-trimethyl-8-(trifluoromethyl)-1,4,10,11,12,13-hexahydro-5,9-(azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394631
1'',3''-dimethyl-8''-(trifluoromethyl)-1'',4'',10'',11''-tetrahydro-13''H-spiro[cyclopropane-1,12''-[5,9](azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170394888
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine
CID 53539832
4-methoxy-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]pyrimidin-2-amine
CID 164638283
2-Amino-4-(1-methyl-3-trifluoromethylpyrazol-5-yloxy)-5-methylpyrimidine
CID 12056711
2-Iodo-6-(1-methyl-3-trifluoromethylpyrazol-5-yloxy)-5-methylpyrimidine
CID 12056712
2-Chloro-6-methyl-4-(1-methyl-3-trifluoromethyl-5-pyrazolyloxy)pyrimidine
CID 53771522
5-Fluoro-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyrimidin-4-amine
CID 57818559
4-Methoxy-6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 59533461

Frequently Asked Questions

What is the IUPAC name of N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine (CID 86804324) is N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine is Cc1nn(C)c(OCC(F)(F)F)c1CNc1ncccn1.
What is the InChIKey of N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine?
The InChIKey is REVBSBSZGJHGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O/c1-8-9(6-18-11-16-4-3-5-17-11)10(20(2)19-8)21-7-12(13,14)15/h3-5H,6-7H2,1-2H3,(H,16,17,18).
What are the key properties of N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine?
N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine has a molecular weight of 301.27 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 86804324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).