N,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane

C18H28FN7 — CID 142425626

IUPACN,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane
SMILESCC.CC.N/N=C(\NN)c1cnc(NC2CCc3cc(F)ccc32)nc1
InChIInChI=1S/C14H16FN7.2C2H6/c15-10-2-3-11-8(5-10)1-4-12(11)20-14-18-6-9(7-19-14)13(21-16)22-17;2*1-2/h2-3,5-7,12H,1,4,16-17H2,(H,21,22)(H,18,19,20);2*1-2H3
InChIKeyAFBKPFWIMIBTKD-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.85
Rot. Bonds3

About N,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane

N,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane (PubChem CID 142425626) has the molecular formula C18H28FN7 and a molecular weight of 361.47 g/mol. Its IUPAC name is N,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane.

Molecular Properties

Compound NameN,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane
PubChem CID142425626
Molecular FormulaC18H28FN7
Molecular Weight361.47 g/mol
Exact Mass361.24
IUPAC NameN,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane
SMILESCC.CC.N/N=C(\NN)c1cnc(NC2CCc3cc(F)ccc32)nc1
InChIInChI=1S/C14H16FN7.2C2H6/c15-10-2-3-11-8(5-10)1-4-12(11)20-14-18-6-9(7-19-14)13(21-16)22-17;2*1-2/h2-3,5-7,12H,1,4,16-17H2,(H,21,22)(H,18,19,20);2*1-2H3
InChIKeyAFBKPFWIMIBTKD-UHFFFAOYSA-N
XLogP2.85
TPSA114.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 N,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane?
The IUPAC name of N,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane (CID 142425626) is N,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane.
What is the SMILES notation for N,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane?
The canonical SMILES for N,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane is CC.CC.N/N=C(\NN)c1cnc(NC2CCc3cc(F)ccc32)nc1.
What is the InChIKey of N,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane?
The InChIKey is AFBKPFWIMIBTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN7.2C2H6/c15-10-2-3-11-8(5-10)1-4-12(11)20-14-18-6-9(7-19-14)13(21-16)22-17;2*1-2/h2-3,5-7,12H,1,4,16-17H2,(H,21,22)(H,18,19,20);2*1-2H3.
What are the key properties of N,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane?
N,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane has a molecular weight of 361.47 g/mol, XLogP of 2.85, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidine-5-carboximidamide;ethane is sourced from PubChem (CID 142425626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).