tert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate

C14H22IN5O3 — CID 166465043

IUPACtert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate
SMILESCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(N)c(I)c1=O
InChIInChI=1S/C14H22IN5O3/c1-14(2,3)23-13(22)20-7-5-19(6-8-20)12-17-10(16)9(15)11(21)18(12)4/h5-8,16H2,1-4H3
InChIKeyMQQOSYCKDLJGDL-UHFFFAOYSA-N
MW435.27 g/mol
LogP1.02
Rot. Bonds1

About tert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate

tert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 166465043) has the molecular formula C14H22IN5O3 and a molecular weight of 435.27 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID166465043
Molecular FormulaC14H22IN5O3
Molecular Weight435.27 g/mol
Exact Mass435.08
IUPAC Nametert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate
SMILESCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(N)c(I)c1=O
InChIInChI=1S/C14H22IN5O3/c1-14(2,3)23-13(22)20-7-5-19(6-8-20)12-17-10(16)9(15)11(21)18(12)4/h5-8,16H2,1-4H3
InChIKeyMQQOSYCKDLJGDL-UHFFFAOYSA-N
XLogP1.02
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate (CID 166465043) is tert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate is Cn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(N)c(I)c1=O.
What is the InChIKey of tert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is MQQOSYCKDLJGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN5O3/c1-14(2,3)23-13(22)20-7-5-19(6-8-20)12-17-10(16)9(15)11(21)18(12)4/h5-8,16H2,1-4H3.
What are the key properties of tert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 435.27 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 166465043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).