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

C12H18IN5O3 — CID 175603012

IUPAC[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl] carbamate
SMILESCn1c(N2CCC(C)(OC(N)=O)CC2)nc(N)c(I)c1=O
InChIInChI=1S/C12H18IN5O3/c1-12(21-10(15)20)3-5-18(6-4-12)11-16-8(14)7(13)9(19)17(11)2/h3-6,14H2,1-2H3,(H2,15,20)
InChIKeyINIDBSFVAWQLQS-UHFFFAOYSA-N
MW407.21 g/mol
LogP0.42
Rot. Bonds2

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

[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl] carbamate (PubChem CID 175603012) has the molecular formula C12H18IN5O3 and a molecular weight of 407.21 g/mol. Its IUPAC name is [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl] carbamate
PubChem CID175603012
Molecular FormulaC12H18IN5O3
Molecular Weight407.21 g/mol
Exact Mass407.05
IUPAC Name[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl] carbamate
SMILESCn1c(N2CCC(C)(OC(N)=O)CC2)nc(N)c(I)c1=O
InChIInChI=1S/C12H18IN5O3/c1-12(21-10(15)20)3-5-18(6-4-12)11-16-8(14)7(13)9(19)17(11)2/h3-6,14H2,1-2H3,(H2,15,20)
InChIKeyINIDBSFVAWQLQS-UHFFFAOYSA-N
XLogP0.42
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 124150366
tert-butyl N-[[1-(5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 124150566
Tert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate
CID 166465043
tert-butyl N-[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 166465365
[1-(5-Iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate
CID 175053349
6-Amino-2-(4,4-dimethylpiperidin-1-yl)-5-iodo-3-methylpyrimidin-4-one
CID 175053872
[1-(4-Amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl carbamate
CID 175343935
[1-(4-Amino-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl] carbamate
CID 175603033
6-Amino-5-iodo-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one
CID 175829408

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl] carbamate?
The IUPAC name of [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl] carbamate (CID 175603012) is [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl] carbamate.
What is the SMILES notation for [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl] carbamate?
The canonical SMILES for [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl] carbamate is Cn1c(N2CCC(C)(OC(N)=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] carbamate?
The InChIKey is INIDBSFVAWQLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN5O3/c1-12(21-10(15)20)3-5-18(6-4-12)11-16-8(14)7(13)9(19)17(11)2/h3-6,14H2,1-2H3,(H2,15,20).
What are the key properties of [1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl] carbamate?
[1-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl] carbamate has a molecular weight of 407.21 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 7 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] carbamate is sourced from PubChem (CID 175603012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).