2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine

C25H31FN6O2 — CID 66759444

IUPAC2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NCCN3CCN(Cc4ccccc4)CC3)ncc2F)cc1OC
InChIInChI=1S/C25H31FN6O2/c1-33-22-9-8-20(16-23(22)34-2)29-24-21(26)17-28-25(30-24)27-10-11-31-12-14-32(15-13-31)18-19-6-4-3-5-7-19/h3-9,16-17H,10-15,18H2,1-2H3,(H2,27,28,29,30)
InChIKeyYVOZYOFIDNUFSA-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.61
Rot. Bonds10

About 2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine

2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 66759444) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID66759444
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NCCN3CCN(Cc4ccccc4)CC3)ncc2F)cc1OC
InChIInChI=1S/C25H31FN6O2/c1-33-22-9-8-20(16-23(22)34-2)29-24-21(26)17-28-25(30-24)27-10-11-31-12-14-32(15-13-31)18-19-6-4-3-5-7-19/h3-9,16-17H,10-15,18H2,1-2H3,(H2,27,28,29,30)
InChIKeyYVOZYOFIDNUFSA-UHFFFAOYSA-N
XLogP3.61
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine (CID 66759444) is 2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine is COc1ccc(Nc2nc(NCCN3CCN(Cc4ccccc4)CC3)ncc2F)cc1OC.
What is the InChIKey of 2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is YVOZYOFIDNUFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-33-22-9-8-20(16-23(22)34-2)29-24-21(26)17-28-25(30-24)27-10-11-31-12-14-32(15-13-31)18-19-6-4-3-5-7-19/h3-9,16-17H,10-15,18H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 466.56 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 66759444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).