6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine

C21H22F2N6 — CID 19139365

IUPAC6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(F)c(F)c2)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22F2N6/c22-17-7-6-16(12-18(17)23)27-20-19(24)21(26-14-25-20)29-10-8-28(9-11-29)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13,24H2,(H,25,26,27)
InChIKeyHRSJJJBIIQEZEV-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.40
Rot. Bonds5

About 6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine

6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine (PubChem CID 19139365) has the molecular formula C21H22F2N6 and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine
PubChem CID19139365
Molecular FormulaC21H22F2N6
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(F)c(F)c2)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22F2N6/c22-17-7-6-16(12-18(17)23)27-20-19(24)21(26-14-25-20)29-10-8-28(9-11-29)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13,24H2,(H,25,26,27)
InChIKeyHRSJJJBIIQEZEV-UHFFFAOYSA-N
XLogP3.40
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19139295
6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19139283
6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine
CID 19139389
6-(4-benzylpiperazin-1-yl)-4-N-cyclopentylpyrimidine-4,5-diamine
CID 19139366
4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138286
4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19153078
4-N-(3-chloro-4-fluorophenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19153074
2-[4-[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 19140732
6-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethylpyrimidine-4,5-diamine
CID 19136894
6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801
ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19153099

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine (CID 19139365) is 6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine is Nc1c(Nc2ccc(F)c(F)c2)ncnc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine?
The InChIKey is HRSJJJBIIQEZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6/c22-17-7-6-16(12-18(17)23)27-20-19(24)21(26-14-25-20)29-10-8-28(9-11-29)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13,24H2,(H,25,26,27).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine?
6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine has a molecular weight of 396.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19139365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).