6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione

C17H20F2N4O2 — CID 24734433

IUPAC6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CCCN(Cc3cc(F)cc(F)c3)CC2)[nH]c1=O
InChIInChI=1S/C17H20F2N4O2/c1-21-16(24)10-15(20-17(21)25)23-4-2-3-22(5-6-23)11-12-7-13(18)9-14(19)8-12/h7-10H,2-6,11H2,1H3,(H,20,25)
InChIKeyDKUNQFLHRZZKGL-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.06
Rot. Bonds3

About 6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione

6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 24734433) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is 6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID24734433
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CCCN(Cc3cc(F)cc(F)c3)CC2)[nH]c1=O
InChIInChI=1S/C17H20F2N4O2/c1-21-16(24)10-15(20-17(21)25)23-4-2-3-22(5-6-23)11-12-7-13(18)9-14(19)8-12/h7-10H,2-6,11H2,1H3,(H,20,25)
InChIKeyDKUNQFLHRZZKGL-UHFFFAOYSA-N
XLogP1.06
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione (CID 24734433) is 6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)cc(N2CCCN(Cc3cc(F)cc(F)c3)CC2)[nH]c1=O.
What is the InChIKey of 6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is DKUNQFLHRZZKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c1-21-16(24)10-15(20-17(21)25)23-4-2-3-22(5-6-23)11-12-7-13(18)9-14(19)8-12/h7-10H,2-6,11H2,1H3,(H,20,25).
What are the key properties of 6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione?
6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 350.37 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 24734433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).