3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile

C14H11IN4O2 — CID 114578709

IUPAC3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile
SMILESN#Cc1cc(N)c(Oc2cc(=O)[nH]c(C3CC3)n2)c(I)c1
InChIInChI=1S/C14H11IN4O2/c15-9-3-7(6-16)4-10(17)13(9)21-12-5-11(20)18-14(19-12)8-1-2-8/h3-5,8H,1-2,17H2,(H,18,19,20)
InChIKeyGYISTDHXRKRJJX-UHFFFAOYSA-N
MW394.17 g/mol
LogP2.50
Rot. Bonds3

About 3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile

3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile (PubChem CID 114578709) has the molecular formula C14H11IN4O2 and a molecular weight of 394.17 g/mol. Its IUPAC name is 3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile.

Molecular Properties

Compound Name3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile
PubChem CID114578709
Molecular FormulaC14H11IN4O2
Molecular Weight394.17 g/mol
Exact Mass393.99
IUPAC Name3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile
SMILESN#Cc1cc(N)c(Oc2cc(=O)[nH]c(C3CC3)n2)c(I)c1
InChIInChI=1S/C14H11IN4O2/c15-9-3-7(6-16)4-10(17)13(9)21-12-5-11(20)18-14(19-12)8-1-2-8/h3-5,8H,1-2,17H2,(H,18,19,20)
InChIKeyGYISTDHXRKRJJX-UHFFFAOYSA-N
XLogP2.50
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.17
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile
CID 114578692
2-cyclopropyl-4-naphthalen-1-yloxy-1H-pyrimidin-6-one
CID 103241188
3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
CID 66282138
4-[3-(aminomethyl)-5-methoxyphenoxy]-2-cyclopropyl-1H-pyrimidin-6-one
CID 103568254
2-cyclopropyl-4-(2,4-dimethylphenoxy)-1H-pyrimidin-6-one
CID 103240966
3-amino-5-iodo-4-(4-methyl-3-oxopyrazin-2-yl)oxybenzonitrile
CID 62940265
2-cyclopropyl-4-(5-fluoro-2-methylphenoxy)-1H-pyrimidin-6-one
CID 103242112
2-cyclopropyl-4-(2,3-dimethylphenoxy)-1H-pyrimidin-6-one
CID 103241006
2-cyclopropyl-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
CID 103240890
4-[[2-(aminomethyl)cyclohexyl]methoxy]-2-cyclopropyl-1H-pyrimidin-6-one
CID 114586522
2-cyclopropyl-4-(3-methylphenoxy)-1H-pyrimidin-6-one
CID 103241116
4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one
CID 114585999

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile?
The IUPAC name of 3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile (CID 114578709) is 3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile.
What is the SMILES notation for 3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile?
The canonical SMILES for 3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile is N#Cc1cc(N)c(Oc2cc(=O)[nH]c(C3CC3)n2)c(I)c1.
What is the InChIKey of 3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile?
The InChIKey is GYISTDHXRKRJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN4O2/c15-9-3-7(6-16)4-10(17)13(9)21-12-5-11(20)18-14(19-12)8-1-2-8/h3-5,8H,1-2,17H2,(H,18,19,20).
What are the key properties of 3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile?
3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile has a molecular weight of 394.17 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]-5-iodobenzonitrile is sourced from PubChem (CID 114578709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).