[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid

C13H18N4O4 — CID 87310824

IUPAC[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid
SMILESCOc1cc(C=O)nc(N2CCC(CNC(=O)O)CC2)n1
InChIInChI=1S/C13H18N4O4/c1-21-11-6-10(8-18)15-12(16-11)17-4-2-9(3-5-17)7-14-13(19)20/h6,8-9,14H,2-5,7H2,1H3,(H,19,20)
InChIKeyRRWXEKNHODNBDN-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.78
Rot. Bonds5

About [1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid

[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid (PubChem CID 87310824) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is [1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid
PubChem CID87310824
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid
SMILESCOc1cc(C=O)nc(N2CCC(CNC(=O)O)CC2)n1
InChIInChI=1S/C13H18N4O4/c1-21-11-6-10(8-18)15-12(16-11)17-4-2-9(3-5-17)7-14-13(19)20/h6,8-9,14H,2-5,7H2,1H3,(H,19,20)
InChIKeyRRWXEKNHODNBDN-UHFFFAOYSA-N
XLogP0.78
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid (CID 87310824) is [1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid is COc1cc(C=O)nc(N2CCC(CNC(=O)O)CC2)n1.
What is the InChIKey of [1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid?
The InChIKey is RRWXEKNHODNBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-21-11-6-10(8-18)15-12(16-11)17-4-2-9(3-5-17)7-14-13(19)20/h6,8-9,14H,2-5,7H2,1H3,(H,19,20).
What are the key properties of [1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid?
[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid has a molecular weight of 294.31 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 87310824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).