2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile

C11H13F2N7 — CID 154300852

IUPAC2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile
SMILESCNC1=CC=NC(C#N)(Nc2cn(C(F)F)nc2C)N1
InChIInChI=1S/C11H13F2N7/c1-7-8(5-20(19-7)10(12)13)17-11(6-14)16-4-3-9(15-2)18-11/h3-5,10,15,17-18H,1-2H3
InChIKeyXBWLNLRLWYSLFA-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.91
Rot. Bonds4

About 2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile

2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile (PubChem CID 154300852) has the molecular formula C11H13F2N7 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile
PubChem CID154300852
Molecular FormulaC11H13F2N7
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile
SMILESCNC1=CC=NC(C#N)(Nc2cn(C(F)F)nc2C)N1
InChIInChI=1S/C11H13F2N7/c1-7-8(5-20(19-7)10(12)13)17-11(6-14)16-4-3-9(15-2)18-11/h3-5,10,15,17-18H,1-2H3
InChIKeyXBWLNLRLWYSLFA-UHFFFAOYSA-N
XLogP0.91
TPSA90.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile?
The IUPAC name of 2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile (CID 154300852) is 2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile.
What is the SMILES notation for 2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile?
The canonical SMILES for 2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile is CNC1=CC=NC(C#N)(Nc2cn(C(F)F)nc2C)N1.
What is the InChIKey of 2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile?
The InChIKey is XBWLNLRLWYSLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N7/c1-7-8(5-20(19-7)10(12)13)17-11(6-14)16-4-3-9(15-2)18-11/h3-5,10,15,17-18H,1-2H3.
What are the key properties of 2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile?
2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile has a molecular weight of 281.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-6-(methylamino)-1H-pyrimidine-2-carbonitrile is sourced from PubChem (CID 154300852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).