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

C21H21FN6O2 — CID 22542204

IUPAC4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc3c(c2)OCO3)ncnc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21FN6O2/c22-14-1-4-16(5-2-14)27-7-9-28(10-8-27)21-19(23)20(24-12-25-21)26-15-3-6-17-18(11-15)30-13-29-17/h1-6,11-12H,7-10,13,23H2,(H,24,25,26)
InChIKeyKDNHHCHOXXFNAJ-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.00
Rot. Bonds4

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

4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine (PubChem CID 22542204) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
PubChem CID22542204
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc3c(c2)OCO3)ncnc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21FN6O2/c22-14-1-4-16(5-2-14)27-7-9-28(10-8-27)21-19(23)20(24-12-25-21)26-15-3-6-17-18(11-15)30-13-29-17/h1-6,11-12H,7-10,13,23H2,(H,24,25,26)
InChIKeyKDNHHCHOXXFNAJ-UHFFFAOYSA-N
XLogP3.00
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19153078
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
4-N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22542124
N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112862343
4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206
6-[4-(4-fluorophenyl)piperazin-1-yl]-4-N-(2-methylphenyl)pyrimidine-4,5-diamine
CID 19147855
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine
CID 19153627
4-N-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19146907
N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22542161
6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19137206
methyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
CID 19149457
4-N-(2-fluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138559

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine (CID 22542204) is 4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine is Nc1c(Nc2ccc3c(c2)OCO3)ncnc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The InChIKey is KDNHHCHOXXFNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c22-14-1-4-16(5-2-14)27-7-9-28(10-8-27)21-19(23)20(24-12-25-21)26-15-3-6-17-18(11-15)30-13-29-17/h1-6,11-12H,7-10,13,23H2,(H,24,25,26).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine has a molecular weight of 408.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine is sourced from PubChem (CID 22542204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).