[1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate

C18H20Cl2N4O3 — CID 175117123

IUPAC[1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate
SMILESCc1nc(N2CCC(C)(OC(N)=O)CC2)cc(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C18H20Cl2N4O3/c1-11-22-14(23-8-6-18(2,7-9-23)27-17(21)26)10-15(25)24(11)13-5-3-4-12(19)16(13)20/h3-5,10H,6-9H2,1-2H3,(H2,21,26)
InChIKeyNIEBMHYUNYASPX-UHFFFAOYSA-N
MW411.29 g/mol
LogP3.30
Rot. Bonds3

About [1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate

[1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate (PubChem CID 175117123) has the molecular formula C18H20Cl2N4O3 and a molecular weight of 411.29 g/mol. Its IUPAC name is [1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate
PubChem CID175117123
Molecular FormulaC18H20Cl2N4O3
Molecular Weight411.29 g/mol
Exact Mass410.09
IUPAC Name[1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate
SMILESCc1nc(N2CCC(C)(OC(N)=O)CC2)cc(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C18H20Cl2N4O3/c1-11-22-14(23-8-6-18(2,7-9-23)27-17(21)26)10-15(25)24(11)13-5-3-4-12(19)16(13)20/h3-5,10H,6-9H2,1-2H3,(H2,21,26)
InChIKeyNIEBMHYUNYASPX-UHFFFAOYSA-N
XLogP3.30
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate?
The IUPAC name of [1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate (CID 175117123) is [1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate.
What is the SMILES notation for [1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate?
The canonical SMILES for [1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate is Cc1nc(N2CCC(C)(OC(N)=O)CC2)cc(=O)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of [1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate?
The InChIKey is NIEBMHYUNYASPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O3/c1-11-22-14(23-8-6-18(2,7-9-23)27-17(21)26)10-15(25)24(11)13-5-3-4-12(19)16(13)20/h3-5,10H,6-9H2,1-2H3,(H2,21,26).
What are the key properties of [1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate?
[1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate has a molecular weight of 411.29 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate is sourced from PubChem (CID 175117123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).