1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine

C16H19F3N6O — CID 135426060

IUPAC1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
SMILESCCN(CC)c1ccc(N/C(N)=N/c2nc(C(F)(F)F)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H19F3N6O/c1-3-25(4-2)11-7-5-10(6-8-11)21-14(20)24-15-22-12(16(17,18)19)9-13(26)23-15/h5-9H,3-4H2,1-2H3,(H4,20,21,22,23,24,26)
InChIKeyNMAQJAORKXLJDN-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.69
Rot. Bonds5

About 1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine

1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine (PubChem CID 135426060) has the molecular formula C16H19F3N6O and a molecular weight of 368.36 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
PubChem CID135426060
Molecular FormulaC16H19F3N6O
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
SMILESCCN(CC)c1ccc(N/C(N)=N/c2nc(C(F)(F)F)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H19F3N6O/c1-3-25(4-2)11-7-5-10(6-8-11)21-14(20)24-15-22-12(16(17,18)19)9-13(26)23-15/h5-9H,3-4H2,1-2H3,(H4,20,21,22,23,24,26)
InChIKeyNMAQJAORKXLJDN-UHFFFAOYSA-N
XLogP2.69
TPSA99.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The IUPAC name of 1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine (CID 135426060) is 1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine is CCN(CC)c1ccc(N/C(N)=N/c2nc(C(F)(F)F)cc(=O)[nH]2)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The InChIKey is NMAQJAORKXLJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O/c1-3-25(4-2)11-7-5-10(6-8-11)21-14(20)24-15-22-12(16(17,18)19)9-13(26)23-15/h5-9H,3-4H2,1-2H3,(H4,20,21,22,23,24,26).
What are the key properties of 1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine has a molecular weight of 368.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine is sourced from PubChem (CID 135426060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).