N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide

C19H21F2N5O — CID 129056588

IUPACN'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide
SMILESC=C(NNC(=O)c1cnc(NC2(c3ccc(C)cc3)CCC2)nc1)C(F)F
InChIInChI=1S/C19H21F2N5O/c1-12-4-6-15(7-5-12)19(8-3-9-19)24-18-22-10-14(11-23-18)17(27)26-25-13(2)16(20)21/h4-7,10-11,16,25H,2-3,8-9H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyRRCXMDNSNLWFDX-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.29
Rot. Bonds7

About N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide

N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide (PubChem CID 129056588) has the molecular formula C19H21F2N5O and a molecular weight of 373.41 g/mol. Its IUPAC name is N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide.

Molecular Properties

Compound NameN'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide
PubChem CID129056588
Molecular FormulaC19H21F2N5O
Molecular Weight373.41 g/mol
Exact Mass373.17
IUPAC NameN'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide
SMILESC=C(NNC(=O)c1cnc(NC2(c3ccc(C)cc3)CCC2)nc1)C(F)F
InChIInChI=1S/C19H21F2N5O/c1-12-4-6-15(7-5-12)19(8-3-9-19)24-18-22-10-14(11-23-18)17(27)26-25-13(2)16(20)21/h4-7,10-11,16,25H,2-3,8-9H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyRRCXMDNSNLWFDX-UHFFFAOYSA-N
XLogP3.29
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide
CID 129032833
2-[[1-(2,4-dichlorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide
CID 129032983
N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane
CID 145295819
2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane
CID 145295547
ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129032933
ethane;2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carbohydrazide
CID 145295636
2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane
CID 145295624
2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide;ethane
CID 145295882
ethane;2-[[1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide
CID 145295674
ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
CID 145295784
2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
CID 129032907
2-[[1-(3,4-difluorophenyl)cyclopropyl]amino]pyrimidine-5-carbohydrazide;ethane
CID 145295643

Frequently Asked Questions

What is the IUPAC name of N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide?
The IUPAC name of N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide (CID 129056588) is N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide.
What is the SMILES notation for N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide?
The canonical SMILES for N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide is C=C(NNC(=O)c1cnc(NC2(c3ccc(C)cc3)CCC2)nc1)C(F)F.
What is the InChIKey of N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide?
The InChIKey is RRCXMDNSNLWFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O/c1-12-4-6-15(7-5-12)19(8-3-9-19)24-18-22-10-14(11-23-18)17(27)26-25-13(2)16(20)21/h4-7,10-11,16,25H,2-3,8-9H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide?
N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide has a molecular weight of 373.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide is sourced from PubChem (CID 129056588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).