N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine

C21H20F3N5 — CID 112923719

IUPACN-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2c(F)cccc2F)nc(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C21H20F3N5/c1-14-13-19(26-20-16(23)6-4-7-17(20)24)27-21(25-14)29-11-9-28(10-12-29)18-8-3-2-5-15(18)22/h2-8,13H,9-12H2,1H3,(H,25,26,27)
InChIKeyBLJBVEXITIPLGX-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.27
Rot. Bonds4

About N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine

N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine (PubChem CID 112923719) has the molecular formula C21H20F3N5 and a molecular weight of 399.42 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
PubChem CID112923719
Molecular FormulaC21H20F3N5
Molecular Weight399.42 g/mol
Exact Mass399.17
IUPAC NameN-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2c(F)cccc2F)nc(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C21H20F3N5/c1-14-13-19(26-20-16(23)6-4-7-17(20)24)27-21(25-14)29-11-9-28(10-12-29)18-8-3-2-5-15(18)22/h2-8,13H,9-12H2,1H3,(H,25,26,27)
InChIKeyBLJBVEXITIPLGX-UHFFFAOYSA-N
XLogP4.27
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Revaprazan
CID 204104
N2,N4-dibenzyl-6-methyl-pyrimidine-2,4-diamine
CID 697225
4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine;chloride
CID 9796088
Revaprazan Hydrochloride
CID 204103
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N~2~-benzyl-N~4~-(3-fluorophenyl)-6-methyl-2,4-pyrimidinediamine
CID 697239
5-fluoro-2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 667926
N~2~-benzyl-6-methyl-N~4~-(4-methylphenyl)-2,4-pyrimidinediamine
CID 721060
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
5-fluoro-N,N'-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
4-(4-Methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 25129523
5-(4-((3,5-Difluorobenzyl)amino)phenyl)-6-ethylpyrimidine-2,4-diamine
CID 6914633

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine?
The IUPAC name of N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine (CID 112923719) is N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine?
The canonical SMILES for N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine is Cc1cc(Nc2c(F)cccc2F)nc(N2CCN(c3ccccc3F)CC2)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine?
The InChIKey is BLJBVEXITIPLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5/c1-14-13-19(26-20-16(23)6-4-7-17(20)24)27-21(25-14)29-11-9-28(10-12-29)18-8-3-2-5-15(18)22/h2-8,13H,9-12H2,1H3,(H,25,26,27).
What are the key properties of N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine?
N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine has a molecular weight of 399.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 112923719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).