2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one

C12H21IN6O2 — CID 137192395

IUPAC2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one
SMILESCCN(c1nc(N)[nH]c(=O)c1N(C)I)C1CN(C)CCO1
InChIInChI=1S/C12H21IN6O2/c1-4-19(8-7-17(2)5-6-21-8)10-9(18(3)13)11(20)16-12(14)15-10/h8H,4-7H2,1-3H3,(H3,14,15,16,20)
InChIKeyWBWYOBLOQNIXPR-UHFFFAOYSA-N
MW408.24 g/mol
LogP0.25
Rot. Bonds4

About 2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one

2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one (PubChem CID 137192395) has the molecular formula C12H21IN6O2 and a molecular weight of 408.24 g/mol. Its IUPAC name is 2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one
PubChem CID137192395
Molecular FormulaC12H21IN6O2
Molecular Weight408.24 g/mol
Exact Mass408.08
IUPAC Name2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one
SMILESCCN(c1nc(N)[nH]c(=O)c1N(C)I)C1CN(C)CCO1
InChIInChI=1S/C12H21IN6O2/c1-4-19(8-7-17(2)5-6-21-8)10-9(18(3)13)11(20)16-12(14)15-10/h8H,4-7H2,1-3H3,(H3,14,15,16,20)
InChIKeyWBWYOBLOQNIXPR-UHFFFAOYSA-N
XLogP0.25
TPSA90.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one (CID 137192395) is 2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one is CCN(c1nc(N)[nH]c(=O)c1N(C)I)C1CN(C)CCO1.
What is the InChIKey of 2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one?
The InChIKey is WBWYOBLOQNIXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IN6O2/c1-4-19(8-7-17(2)5-6-21-8)10-9(18(3)13)11(20)16-12(14)15-10/h8H,4-7H2,1-3H3,(H3,14,15,16,20).
What are the key properties of 2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one?
2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one has a molecular weight of 408.24 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[ethyl-(4-methylmorpholin-2-yl)amino]-5-[iodo(methyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137192395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).