N'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide

C17H27IN6O — CID 177499186

IUPACN'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide
SMILESCC(C)N(/C=N/c1ncc(I)c(NC2CCCCNC2=O)n1)C(C)C
InChIInChI=1S/C17H27IN6O/c1-11(2)24(12(3)4)10-21-17-20-9-13(18)15(23-17)22-14-7-5-6-8-19-16(14)25/h9-12,14H,5-8H2,1-4H3,(H,19,25)(H,20,22,23)/b21-10+
InChIKeyHGLCMWSIKRHZFO-UFFVCSGVSA-N
MW458.35 g/mol
LogP2.94
Rot. Bonds6

About N'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide

N'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide (PubChem CID 177499186) has the molecular formula C17H27IN6O and a molecular weight of 458.35 g/mol. Its IUPAC name is N'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide.

Molecular Properties

Compound NameN'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide
PubChem CID177499186
Molecular FormulaC17H27IN6O
Molecular Weight458.35 g/mol
Exact Mass458.13
IUPAC NameN'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide
SMILESCC(C)N(/C=N/c1ncc(I)c(NC2CCCCNC2=O)n1)C(C)C
InChIInChI=1S/C17H27IN6O/c1-11(2)24(12(3)4)10-21-17-20-9-13(18)15(23-17)22-14-7-5-6-8-19-16(14)25/h9-12,14H,5-8H2,1-4H3,(H,19,25)(H,20,22,23)/b21-10+
InChIKeyHGLCMWSIKRHZFO-UFFVCSGVSA-N
XLogP2.94
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide?
The IUPAC name of N'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide (CID 177499186) is N'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide.
What is the SMILES notation for N'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide?
The canonical SMILES for N'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide is CC(C)N(/C=N/c1ncc(I)c(NC2CCCCNC2=O)n1)C(C)C.
What is the InChIKey of N'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide?
The InChIKey is HGLCMWSIKRHZFO-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H27IN6O/c1-11(2)24(12(3)4)10-21-17-20-9-13(18)15(23-17)22-14-7-5-6-8-19-16(14)25/h9-12,14H,5-8H2,1-4H3,(H,19,25)(H,20,22,23)/b21-10+.
What are the key properties of N'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide?
N'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide has a molecular weight of 458.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide is sourced from PubChem (CID 177499186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).