6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide

C15H15ClN6O — CID 137127099

IUPAC6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide
SMILES[H]/N=N/N=C(N)c1cc(-c2ccc(C3(OC)CC3)c(Cl)c2)ncn1
InChIInChI=1S/C15H15ClN6O/c1-23-15(4-5-15)10-3-2-9(6-11(10)16)12-7-13(20-8-19-12)14(17)21-22-18/h2-3,6-8H,4-5H2,1H3,(H3,17,18,21)
InChIKeyXWXKOWIKESJKRT-UHFFFAOYSA-N
MW330.78 g/mol
LogP3.08
Rot. Bonds5

About 6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide

6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide (PubChem CID 137127099) has the molecular formula C15H15ClN6O and a molecular weight of 330.78 g/mol. Its IUPAC name is 6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide.

Molecular Properties

Compound Name6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide
PubChem CID137127099
Molecular FormulaC15H15ClN6O
Molecular Weight330.78 g/mol
Exact Mass330.10
IUPAC Name6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide
SMILES[H]/N=N/N=C(N)c1cc(-c2ccc(C3(OC)CC3)c(Cl)c2)ncn1
InChIInChI=1S/C15H15ClN6O/c1-23-15(4-5-15)10-3-2-9(6-11(10)16)12-7-13(20-8-19-12)14(17)21-22-18/h2-3,6-8H,4-5H2,1H3,(H3,17,18,21)
InChIKeyXWXKOWIKESJKRT-UHFFFAOYSA-N
XLogP3.08
TPSA109.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide?
The IUPAC name of 6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide (CID 137127099) is 6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide.
What is the SMILES notation for 6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide?
The canonical SMILES for 6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide is [H]/N=N/N=C(N)c1cc(-c2ccc(C3(OC)CC3)c(Cl)c2)ncn1.
What is the InChIKey of 6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide?
The InChIKey is XWXKOWIKESJKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O/c1-23-15(4-5-15)10-3-2-9(6-11(10)16)12-7-13(20-8-19-12)14(17)21-22-18/h2-3,6-8H,4-5H2,1H3,(H3,17,18,21).
What are the key properties of 6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide?
6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide has a molecular weight of 330.78 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide is sourced from PubChem (CID 137127099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).