6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one

C20H24Cl2F2N4O — CID 162369009

IUPAC6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCCC(N)(CC(F)F)CCC2)cc(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H24Cl2F2N4O/c1-13-26-17(11-18(29)28(13)15-6-2-5-14(21)19(15)22)27-9-3-7-20(25,8-4-10-27)12-16(23)24/h2,5-6,11,16H,3-4,7-10,12,25H2,1H3
InChIKeySUKWZMNZYRSKNI-UHFFFAOYSA-N
MW445.34 g/mol
LogP4.58
Rot. Bonds4

About 6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one

6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one (PubChem CID 162369009) has the molecular formula C20H24Cl2F2N4O and a molecular weight of 445.34 g/mol. Its IUPAC name is 6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one
PubChem CID162369009
Molecular FormulaC20H24Cl2F2N4O
Molecular Weight445.34 g/mol
Exact Mass444.13
IUPAC Name6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCCC(N)(CC(F)F)CCC2)cc(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H24Cl2F2N4O/c1-13-26-17(11-18(29)28(13)15-6-2-5-14(21)19(15)22)27-9-3-7-20(25,8-4-10-27)12-16(23)24/h2,5-6,11,16H,3-4,7-10,12,25H2,1H3
InChIKeySUKWZMNZYRSKNI-UHFFFAOYSA-N
XLogP4.58
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one (CID 162369009) is 6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one is Cc1nc(N2CCCC(N)(CC(F)F)CCC2)cc(=O)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one?
The InChIKey is SUKWZMNZYRSKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2F2N4O/c1-13-26-17(11-18(29)28(13)15-6-2-5-14(21)19(15)22)27-9-3-7-20(25,8-4-10-27)12-16(23)24/h2,5-6,11,16H,3-4,7-10,12,25H2,1H3.
What are the key properties of 6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one?
6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one has a molecular weight of 445.34 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-5-(2,2-difluoroethyl)azocan-1-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 162369009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).