[1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid

C13H18Cl2N4O3 — CID 139509580

IUPAC[1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCn1c(N2CCC(C)(CNC(=O)O)CC2)nc(Cl)c(Cl)c1=O
InChIInChI=1S/C13H18Cl2N4O3/c1-13(7-16-12(21)22)3-5-19(6-4-13)11-17-9(15)8(14)10(20)18(11)2/h16H,3-7H2,1-2H3,(H,21,22)
InChIKeyHLWZYUCNEZJUQZ-UHFFFAOYSA-N
MW349.22 g/mol
LogP1.96
Rot. Bonds3

About [1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid

[1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid (PubChem CID 139509580) has the molecular formula C13H18Cl2N4O3 and a molecular weight of 349.22 g/mol. Its IUPAC name is [1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid
PubChem CID139509580
Molecular FormulaC13H18Cl2N4O3
Molecular Weight349.22 g/mol
Exact Mass348.08
IUPAC Name[1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCn1c(N2CCC(C)(CNC(=O)O)CC2)nc(Cl)c(Cl)c1=O
InChIInChI=1S/C13H18Cl2N4O3/c1-13(7-16-12(21)22)3-5-19(6-4-13)11-17-9(15)8(14)10(20)18(11)2/h16H,3-7H2,1-2H3,(H,21,22)
InChIKeyHLWZYUCNEZJUQZ-UHFFFAOYSA-N
XLogP1.96
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid (CID 139509580) is [1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid is Cn1c(N2CCC(C)(CNC(=O)O)CC2)nc(Cl)c(Cl)c1=O.
What is the InChIKey of [1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid?
The InChIKey is HLWZYUCNEZJUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N4O3/c1-13(7-16-12(21)22)3-5-19(6-4-13)11-17-9(15)8(14)10(20)18(11)2/h16H,3-7H2,1-2H3,(H,21,22).
What are the key properties of [1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid?
[1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid has a molecular weight of 349.22 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 139509580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).