4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile

C17H18F2N6O — CID 50957950

IUPAC4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile
SMILESCOc1cc(F)c(CN2CCN(c3ncc(C#N)c(N)n3)CC2)c(F)c1
InChIInChI=1S/C17H18F2N6O/c1-26-12-6-14(18)13(15(19)7-12)10-24-2-4-25(5-3-24)17-22-9-11(8-20)16(21)23-17/h6-7,9H,2-5,10H2,1H3,(H2,21,22,23)
InChIKeyLNXHHBCRHHEGFR-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.54
Rot. Bonds4

About 4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile

4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 50957950) has the molecular formula C17H18F2N6O and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile
PubChem CID50957950
Molecular FormulaC17H18F2N6O
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile
SMILESCOc1cc(F)c(CN2CCN(c3ncc(C#N)c(N)n3)CC2)c(F)c1
InChIInChI=1S/C17H18F2N6O/c1-26-12-6-14(18)13(15(19)7-12)10-24-2-4-25(5-3-24)17-22-9-11(8-20)16(21)23-17/h6-7,9H,2-5,10H2,1H3,(H2,21,22,23)
InChIKeyLNXHHBCRHHEGFR-UHFFFAOYSA-N
XLogP1.54
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile
CID 50960880
2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-methylpyrimidine
CID 133403794
4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile
CID 131909287
4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 68779068
3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile
CID 131297257
5-chloro-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 75424158
2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-[(4-quinazolin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
CID 42358517
ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate
CID 166395458
2-[4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 71680780
6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928903
4-amino-2-[(4-cyclopentylpiperazin-1-yl)methyl]pyrimidine-5-carbonitrile
CID 166297069
2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 166604877

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile (CID 50957950) is 4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile is COc1cc(F)c(CN2CCN(c3ncc(C#N)c(N)n3)CC2)c(F)c1.
What is the InChIKey of 4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is LNXHHBCRHHEGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O/c1-26-12-6-14(18)13(15(19)7-12)10-24-2-4-25(5-3-24)17-22-9-11(8-20)16(21)23-17/h6-7,9H,2-5,10H2,1H3,(H2,21,22,23).
What are the key properties of 4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 360.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 50957950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).