2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane

C17H21F2N5O — CID 145295547

IUPAC2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane
SMILESCC.NNC(=O)c1cnc(NC2(c3cc(F)cc(F)c3)CCC2)nc1
InChIInChI=1S/C15H15F2N5O.C2H6/c16-11-4-10(5-12(17)6-11)15(2-1-3-15)21-14-19-7-9(8-20-14)13(23)22-18;1-2/h4-8H,1-3,18H2,(H,22,23)(H,19,20,21);1-2H3
InChIKeyLIIQBLQSNKRXJZ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.88
Rot. Bonds4

About 2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane

2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane (PubChem CID 145295547) has the molecular formula C17H21F2N5O and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane.

Molecular Properties

Compound Name2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane
PubChem CID145295547
Molecular FormulaC17H21F2N5O
Molecular Weight349.39 g/mol
Exact Mass349.17
IUPAC Name2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane
SMILESCC.NNC(=O)c1cnc(NC2(c3cc(F)cc(F)c3)CCC2)nc1
InChIInChI=1S/C15H15F2N5O.C2H6/c16-11-4-10(5-12(17)6-11)15(2-1-3-15)21-14-19-7-9(8-20-14)13(23)22-18;1-2/h4-8H,1-3,18H2,(H,22,23)(H,19,20,21);1-2H3
InChIKeyLIIQBLQSNKRXJZ-UHFFFAOYSA-N
XLogP2.88
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(3,4-difluorophenyl)cyclopropyl]amino]pyrimidine-5-carbohydrazide;ethane
CID 145295643
ethane;2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carbohydrazide
CID 145295636
ethane;2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carbohydrazide
CID 145295682
ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide
CID 145295674
2-[[1-(3-methoxyphenyl)cyclopropyl]amino]pyrimidine-5-carbohydrazide
CID 129032992
ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033012
ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
CID 145295784
1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone
CID 163957565
ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129032933
ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 145295552
N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide
CID 129056588
2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide
CID 129032833

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane?
The IUPAC name of 2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane (CID 145295547) is 2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane.
What is the SMILES notation for 2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane?
The canonical SMILES for 2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane is CC.NNC(=O)c1cnc(NC2(c3cc(F)cc(F)c3)CCC2)nc1.
What is the InChIKey of 2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane?
The InChIKey is LIIQBLQSNKRXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5O.C2H6/c16-11-4-10(5-12(17)6-11)15(2-1-3-15)21-14-19-7-9(8-20-14)13(23)22-18;1-2/h4-8H,1-3,18H2,(H,22,23)(H,19,20,21);1-2H3.
What are the key properties of 2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane?
2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane has a molecular weight of 349.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane is sourced from PubChem (CID 145295547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).