N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine

C21H20FN5O2 — CID 112862343

IUPACN-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
SMILESFc1ccc(N2CCN(c3cc(Nc4ccc5c(c4)OCO5)ncn3)CC2)cc1
InChIInChI=1S/C21H20FN5O2/c22-15-1-4-17(5-2-15)26-7-9-27(10-8-26)21-12-20(23-13-24-21)25-16-3-6-18-19(11-16)29-14-28-18/h1-6,11-13H,7-10,14H2,(H,23,24,25)
InChIKeyCCPJWGCIRYGYGD-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.41
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine

N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 112862343) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
PubChem CID112862343
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
SMILESFc1ccc(N2CCN(c3cc(Nc4ccc5c(c4)OCO5)ncn3)CC2)cc1
InChIInChI=1S/C21H20FN5O2/c22-15-1-4-17(5-2-15)26-7-9-27(10-8-26)21-12-20(23-13-24-21)25-16-3-6-18-19(11-16)29-14-28-18/h1-6,11-13H,7-10,14H2,(H,23,24,25)
InChIKeyCCPJWGCIRYGYGD-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-(1,3-benzodioxol-5-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863347
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine
CID 68880108
4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22542204
1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192820
1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112862340
[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]hydrazine
CID 80909931
1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858519
N-(3,4-difluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112862304
4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine
CID 112861463
N-cyclopropyl-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112854724
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)pyrimidin-4-amine
CID 112862333
N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine
CID 60727029

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine (CID 112862343) is N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine is Fc1ccc(N2CCN(c3cc(Nc4ccc5c(c4)OCO5)ncn3)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is CCPJWGCIRYGYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c22-15-1-4-17(5-2-15)26-7-9-27(10-8-26)21-12-20(23-13-24-21)25-16-3-6-18-19(11-16)29-14-28-18/h1-6,11-13H,7-10,14H2,(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-6-[4-(4-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)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 112862343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).