1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine

C15H15ClF3N5O — CID 135541631

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
SMILESCCCc1cc(=O)[nH]c(N=C(N)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C15H15ClF3N5O/c1-2-3-9-7-12(25)23-14(21-9)24-13(20)22-11-6-8(15(17,18)19)4-5-10(11)16/h4-7H,2-3H2,1H3,(H4,20,21,22,23,24,25)
InChIKeyINXFSVLQUPPSAF-UHFFFAOYSA-N
MW373.77 g/mol
LogP3.45
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine

1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine (PubChem CID 135541631) has the molecular formula C15H15ClF3N5O and a molecular weight of 373.77 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
PubChem CID135541631
Molecular FormulaC15H15ClF3N5O
Molecular Weight373.77 g/mol
Exact Mass373.09
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
SMILESCCCc1cc(=O)[nH]c(N=C(N)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C15H15ClF3N5O/c1-2-3-9-7-12(25)23-14(21-9)24-13(20)22-11-6-8(15(17,18)19)4-5-10(11)16/h4-7H,2-3H2,1H3,(H4,20,21,22,23,24,25)
InChIKeyINXFSVLQUPPSAF-UHFFFAOYSA-N
XLogP3.45
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.77
LogP ≤ 53.45
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

1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135996106
1-(5-chloro-2-methoxyphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135450417
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-ethylguanidine
CID 62379619
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride
CID 171152064
2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-1-(4-phenoxyphenyl)guanidine
CID 135883199
2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
CID 135645386
2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136741543
1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136510615
1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136601444
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 135552329
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552331
1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 54540300

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine (CID 135541631) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine is CCCc1cc(=O)[nH]c(N=C(N)Nc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine?
The InChIKey is INXFSVLQUPPSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N5O/c1-2-3-9-7-12(25)23-14(21-9)24-13(20)22-11-6-8(15(17,18)19)4-5-10(11)16/h4-7H,2-3H2,1H3,(H4,20,21,22,23,24,25).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine?
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine has a molecular weight of 373.77 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine is sourced from PubChem (CID 135541631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).