2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine

C15H17F2N5O — CID 135473158

IUPAC2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine
SMILESCC(C)(C)c1cc(=O)[nH]c(/N=C(\N)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C15H17F2N5O/c1-15(2,3)11-7-12(23)21-14(20-11)22-13(18)19-10-5-4-8(16)6-9(10)17/h4-7H,1-3H3,(H4,18,19,20,21,22,23)
InChIKeyZHZIMJXNAHRLSF-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.40
Rot. Bonds2

About 2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine

2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine (PubChem CID 135473158) has the molecular formula C15H17F2N5O and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine.

Molecular Properties

Compound Name2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine
PubChem CID135473158
Molecular FormulaC15H17F2N5O
Molecular Weight321.33 g/mol
Exact Mass321.14
IUPAC Name2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine
SMILESCC(C)(C)c1cc(=O)[nH]c(/N=C(\N)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C15H17F2N5O/c1-15(2,3)11-7-12(23)21-14(20-11)22-13(18)19-10-5-4-8(16)6-9(10)17/h4-7H,1-3H3,(H4,18,19,20,21,22,23)
InChIKeyZHZIMJXNAHRLSF-UHFFFAOYSA-N
XLogP2.40
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Methylanilino)-4-pyrimidinol
CID 824717
6-methyl-2-[(2-methylphenyl)amino]pyrimidin-4(3H)-one
CID 135454332
N-(1,6-Dihydro-4-methyl-6-oxo-2-pyrimidinyl)-N'-phenylguanidine
CID 135495567
2-N-Anilino-4-hydroxy-6-methylpyrimidine
CID 135416215
2-{[4-(dimethylamino)phenyl]amino}-6-methyl-4(3H)-pyrimidinone
CID 135459603
N-(2,6-difluorophenyl)-N'-[4-hydroxy-6-(methoxymethyl)pyrimidin-2-yl]guanidine
CID 135473113
2-[({[4-(Difluoromethylthio)phenyl]amino}iminomethyl)amino]-6-methylpyrimidin-4-ol
CID 135519904
6-Methyl-2-(3-(trifluoromethyl)anilino)-4-pyrimidinol
CID 135431193
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one
CID 135417602
2-N-(3,4-difluorophenyl)-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine;hydrochloride
CID 44521954
N-[4-(diethylamino)phenyl]-N'-[6-oxo-4-(trifluoromethyl)-1,6-dihydro-2-pyrimidinyl]guanidine
CID 135426060
2-[(4-butylphenyl)amino]-6-propyl-4(3H)-pyrimidinone
CID 135509364

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine?
The IUPAC name of 2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine (CID 135473158) is 2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine.
What is the SMILES notation for 2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine?
The canonical SMILES for 2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine is CC(C)(C)c1cc(=O)[nH]c(/N=C(\N)Nc2ccc(F)cc2F)n1.
What is the InChIKey of 2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine?
The InChIKey is ZHZIMJXNAHRLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O/c1-15(2,3)11-7-12(23)21-14(20-11)22-13(18)19-10-5-4-8(16)6-9(10)17/h4-7H,1-3H3,(H4,18,19,20,21,22,23).
What are the key properties of 2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine?
2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine has a molecular weight of 321.33 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)-1-(2,4-difluorophenyl)guanidine is sourced from PubChem (CID 135473158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).