6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one

C18H20Cl2F2N4O — CID 155165170

IUPAC6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one
SMILESCC1(CN)CCN(c2cc(=O)n(-c3cccc(Cl)c3Cl)c(C(F)F)n2)CC1
InChIInChI=1S/C18H20Cl2F2N4O/c1-18(10-23)5-7-25(8-6-18)13-9-14(27)26(17(24-13)16(21)22)12-4-2-3-11(19)15(12)20/h2-4,9,16H,5-8,10,23H2,1H3
InChIKeyWCBDNPZDSOOWCF-UHFFFAOYSA-N
MW417.29 g/mol
LogP4.04
Rot. Bonds4

About 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one

6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one (PubChem CID 155165170) has the molecular formula C18H20Cl2F2N4O and a molecular weight of 417.29 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one
PubChem CID155165170
Molecular FormulaC18H20Cl2F2N4O
Molecular Weight417.29 g/mol
Exact Mass416.10
IUPAC Name6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one
SMILESCC1(CN)CCN(c2cc(=O)n(-c3cccc(Cl)c3Cl)c(C(F)F)n2)CC1
InChIInChI=1S/C18H20Cl2F2N4O/c1-18(10-23)5-7-25(8-6-18)13-9-14(27)26(17(24-13)16(21)22)12-4-2-3-11(19)15(12)20/h2-4,9,16H,5-8,10,23H2,1H3
InChIKeyWCBDNPZDSOOWCF-UHFFFAOYSA-N
XLogP4.04
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one (CID 155165170) is 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one is CC1(CN)CCN(c2cc(=O)n(-c3cccc(Cl)c3Cl)c(C(F)F)n2)CC1.
What is the InChIKey of 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one?
The InChIKey is WCBDNPZDSOOWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2F2N4O/c1-18(10-23)5-7-25(8-6-18)13-9-14(27)26(17(24-13)16(21)22)12-4-2-3-11(19)15(12)20/h2-4,9,16H,5-8,10,23H2,1H3.
What are the key properties of 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one?
6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one has a molecular weight of 417.29 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)-2-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 155165170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).