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

C13H20IN5O3 — CID 135316087

IUPAC[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCn1c(N2CCC(C)(CNC(=O)O)CC2)nc(N)c(I)c1=O
InChIInChI=1S/C13H20IN5O3/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,3-7,15H2,1-2H3,(H,21,22)
InChIKeyROLHYVIASHHTBU-UHFFFAOYSA-N
MW421.24 g/mol
LogP0.84
Rot. Bonds3

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

[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid (PubChem CID 135316087) has the molecular formula C13H20IN5O3 and a molecular weight of 421.24 g/mol. Its IUPAC name is [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid
PubChem CID135316087
Molecular FormulaC13H20IN5O3
Molecular Weight421.24 g/mol
Exact Mass421.06
IUPAC Name[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCn1c(N2CCC(C)(CNC(=O)O)CC2)nc(N)c(I)c1=O
InChIInChI=1S/C13H20IN5O3/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,3-7,15H2,1-2H3,(H,21,22)
InChIKeyROLHYVIASHHTBU-UHFFFAOYSA-N
XLogP0.84
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid (CID 135316087) is [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid is Cn1c(N2CCC(C)(CNC(=O)O)CC2)nc(N)c(I)c1=O.
What is the InChIKey of [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid?
The InChIKey is ROLHYVIASHHTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN5O3/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,3-7,15H2,1-2H3,(H,21,22).
What are the key properties of [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid?
[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid has a molecular weight of 421.24 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 135316087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).