1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C23H30F3N7O — CID 154409994

IUPAC1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCCN1CCCC(Nc2cc(C)nc(N=C(N)N(c3ccc(OC(F)(F)F)cc3)C3CC3)n2)C1
InChIInChI=1S/C23H30F3N7O/c1-3-32-12-4-5-16(14-32)29-20-13-15(2)28-22(30-20)31-21(27)33(17-6-7-17)18-8-10-19(11-9-18)34-23(24,25)26/h8-11,13,16-17H,3-7,12,14H2,1-2H3,(H3,27,28,29,30,31)
InChIKeyVFLHFPBRVWGIQI-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.20
Rot. Bonds7

About 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine

1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 154409994) has the molecular formula C23H30F3N7O and a molecular weight of 477.54 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID154409994
Molecular FormulaC23H30F3N7O
Molecular Weight477.54 g/mol
Exact Mass477.25
IUPAC Name1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCCN1CCCC(Nc2cc(C)nc(N=C(N)N(c3ccc(OC(F)(F)F)cc3)C3CC3)n2)C1
InChIInChI=1S/C23H30F3N7O/c1-3-32-12-4-5-16(14-32)29-20-13-15(2)28-22(30-20)31-21(27)33(17-6-7-17)18-8-10-19(11-9-18)34-23(24,25)26/h8-11,13,16-17H,3-7,12,14H2,1-2H3,(H3,27,28,29,30,31)
InChIKeyVFLHFPBRVWGIQI-UHFFFAOYSA-N
XLogP4.20
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(4-Methoxyphenyl)-1-piperazinyl]pyrimidine
CID 198995
N*2*-Benzyl-N*4*-(4-methoxy-phenyl)-6-methyl-pyrimidine-2,4-diamine
CID 807557
4-((4,6-Dimethylpyrimidin-2-yl)oxy)aniline
CID 767037
N-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 944935
6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
CID 3807312
N-(4-methoxyphenyl)-N'-phenylpyrimidine-4,6-diamine
CID 22432844
(4-Ethoxyphenyl){6-[(4-ethoxyphenyl)amino]-4-methylpyrimidin-2-yl}amine
CID 1068699
6-[(4-Methoxyanilino)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 457776
N-(2-morpholin-4-yl-ethyl)-N'-(4-trifluoromethoxy-phenyl)-pyrimidine-4,6-diamine
CID 5312285
6-(pyridin-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 11381980
(2,6-Dimethyl-pyrimidin-4-yl)-(4-methoxyphenyl)-methylamine
CID 24968379
4-(3-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25131229

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 154409994) is 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine is CCN1CCCC(Nc2cc(C)nc(N=C(N)N(c3ccc(OC(F)(F)F)cc3)C3CC3)n2)C1.
What is the InChIKey of 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is VFLHFPBRVWGIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N7O/c1-3-32-12-4-5-16(14-32)29-20-13-15(2)28-22(30-20)31-21(27)33(17-6-7-17)18-8-10-19(11-9-18)34-23(24,25)26/h8-11,13,16-17H,3-7,12,14H2,1-2H3,(H3,27,28,29,30,31).
What are the key properties of 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 477.54 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 154409994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).