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

C14H18ClN5O3 — CID 139509459

IUPAC[1-(5-chloro-4-cyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCn1c(N2CCC(C)(CNC(=O)O)CC2)nc(C#N)c(Cl)c1=O
InChIInChI=1S/C14H18ClN5O3/c1-14(8-17-13(22)23)3-5-20(6-4-14)12-18-9(7-16)10(15)11(21)19(12)2/h17H,3-6,8H2,1-2H3,(H,22,23)
InChIKeyBMKVHRPORSWIMV-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.18
Rot. Bonds3

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

[1-(5-chloro-4-cyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid (PubChem CID 139509459) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is [1-(5-chloro-4-cyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(5-chloro-4-cyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid
PubChem CID139509459
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Name[1-(5-chloro-4-cyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCn1c(N2CCC(C)(CNC(=O)O)CC2)nc(C#N)c(Cl)c1=O
InChIInChI=1S/C14H18ClN5O3/c1-14(8-17-13(22)23)3-5-20(6-4-14)12-18-9(7-16)10(15)11(21)19(12)2/h17H,3-6,8H2,1-2H3,(H,22,23)
InChIKeyBMKVHRPORSWIMV-UHFFFAOYSA-N
XLogP1.18
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-4-cyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-(5-chloro-4-cyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid (CID 139509459) is [1-(5-chloro-4-cyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-(5-chloro-4-cyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-(5-chloro-4-cyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid is Cn1c(N2CCC(C)(CNC(=O)O)CC2)nc(C#N)c(Cl)c1=O.
What is the InChIKey of [1-(5-chloro-4-cyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid?
The InChIKey is BMKVHRPORSWIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O3/c1-14(8-17-13(22)23)3-5-20(6-4-14)12-18-9(7-16)10(15)11(21)19(12)2/h17H,3-6,8H2,1-2H3,(H,22,23).
What are the key properties of [1-(5-chloro-4-cyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid?
[1-(5-chloro-4-cyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid has a molecular weight of 339.78 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-4-cyano-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 139509459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).