2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile

C16H12F3N7 — CID 169398663

IUPAC2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile
SMILESCn1nc(C(F)(F)F)cc1-c1ccccc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C16H12F3N7/c1-26-11(6-12(25-26)16(17,18)19)8-4-2-3-5-9(8)13-10(7-20)14(21)24-15(22)23-13/h2-6H,1H3,(H4,21,22,23,24)
InChIKeyKMTXPGIFDLAJQD-UHFFFAOYSA-N
MW359.32 g/mol
LogP2.60
Rot. Bonds2

About 2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile (PubChem CID 169398663) has the molecular formula C16H12F3N7 and a molecular weight of 359.32 g/mol. Its IUPAC name is 2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile
PubChem CID169398663
Molecular FormulaC16H12F3N7
Molecular Weight359.32 g/mol
Exact Mass359.11
IUPAC Name2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile
SMILESCn1nc(C(F)(F)F)cc1-c1ccccc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C16H12F3N7/c1-26-11(6-12(25-26)16(17,18)19)8-4-2-3-5-9(8)13-10(7-20)14(21)24-15(22)23-13/h2-6H,1H3,(H4,21,22,23,24)
InChIKeyKMTXPGIFDLAJQD-UHFFFAOYSA-N
XLogP2.60
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 4036144
2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile
CID 169397583
2,4-diamino-6-(2-chlorophenyl)pyrimidine-5-carbonitrile
CID 169398559
2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396194
2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398772
N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide
CID 58486832
2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396368
2,4-diamino-6-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]pyrimidine-5-carbonitrile
CID 169396454
2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid
CID 169396019
2,4-diamino-6-(4-methoxynaphthalen-1-yl)pyrimidine-5-carbonitrile
CID 169396208
2,4-diamino-6-[2-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396692
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile (CID 169398663) is 2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile is Cn1nc(C(F)(F)F)cc1-c1ccccc1-c1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile?
The InChIKey is KMTXPGIFDLAJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N7/c1-26-11(6-12(25-26)16(17,18)19)8-4-2-3-5-9(8)13-10(7-20)14(21)24-15(22)23-13/h2-6H,1H3,(H4,21,22,23,24).
What are the key properties of 2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 359.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).