N-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine

C21H20FN5O2 — CID 112898542

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
SMILESFc1ccccc1N1CCN(c2nccc(Nc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C21H20FN5O2/c22-16-3-1-2-4-17(16)26-9-11-27(12-10-26)21-23-8-7-20(25-21)24-15-5-6-18-19(13-15)29-14-28-18/h1-8,13H,9-12,14H2,(H,23,24,25)
InChIKeyWNKXEWCLALSAAQ-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.41
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine

N-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 112898542) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
PubChem CID112898542
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
SMILESFc1ccccc1N1CCN(c2nccc(Nc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C21H20FN5O2/c22-16-3-1-2-4-17(16)26-9-11-27(12-10-26)21-23-8-7-20(25-21)24-15-5-6-18-19(13-15)29-14-28-18/h1-8,13H,9-12,14H2,(H,23,24,25)
InChIKeyWNKXEWCLALSAAQ-UHFFFAOYSA-N
XLogP3.41
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898527
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)pyrimidin-4-amine
CID 112898533
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-amine
CID 112898551
N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
CID 112897546
N-(2,4-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898510
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)pyrimidin-4-amine
CID 112898537
N-(2-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112899013
2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 115978112
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)pyrimidin-4-amine
CID 112885713
2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine;dihydrochloride
CID 174610452
6-N-(3,4-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 20825593
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112924003

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine (CID 112898542) is N-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine is Fc1ccccc1N1CCN(c2nccc(Nc3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is WNKXEWCLALSAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c22-16-3-1-2-4-17(16)26-9-11-27(12-10-26)21-23-8-7-20(25-21)24-15-5-6-18-19(13-15)29-14-28-18/h1-8,13H,9-12,14H2,(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 393.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 112898542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).