N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine

C19H26FN5 — CID 56901818

IUPACN-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine
SMILESCCNc1ncc(CN2CCCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C19H26FN5/c1-2-21-19-22-12-17(13-23-19)15-25-9-3-8-24(10-11-25)14-16-4-6-18(20)7-5-16/h4-7,12-13H,2-3,8-11,14-15H2,1H3,(H,21,22,23)
InChIKeyAMTDSUDQOQSLJX-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.76
Rot. Bonds6

About N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine

N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine (PubChem CID 56901818) has the molecular formula C19H26FN5 and a molecular weight of 343.45 g/mol. Its IUPAC name is N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine
PubChem CID56901818
Molecular FormulaC19H26FN5
Molecular Weight343.45 g/mol
Exact Mass343.22
IUPAC NameN-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine
SMILESCCNc1ncc(CN2CCCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C19H26FN5/c1-2-21-19-22-12-17(13-23-19)15-25-9-3-8-24(10-11-25)14-16-4-6-18(20)7-5-16/h4-7,12-13H,2-3,8-11,14-15H2,1H3,(H,21,22,23)
InChIKeyAMTDSUDQOQSLJX-UHFFFAOYSA-N
XLogP2.76
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine (CID 56901818) is N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine is CCNc1ncc(CN2CCCN(Cc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine?
The InChIKey is AMTDSUDQOQSLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5/c1-2-21-19-22-12-17(13-23-19)15-25-9-3-8-24(10-11-25)14-16-4-6-18(20)7-5-16/h4-7,12-13H,2-3,8-11,14-15H2,1H3,(H,21,22,23).
What are the key properties of N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine?
N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine has a molecular weight of 343.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 56901818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).