ethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid

C21H27F3N4O4 — CID 146092905

IUPACethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1nc(NCc2ccc(CN)cc2)cc(C(C)(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.C2HF3O2/c1-5-25-18(24)17-22-15(19(2,3)4)10-16(23-17)21-12-14-8-6-13(11-20)7-9-14;3-2(4,5)1(6)7/h6-10H,5,11-12,20H2,1-4H3,(H,21,22,23);(H,6,7)
InChIKeyJFUPGOGOWJDGKZ-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.65
Rot. Bonds6

About ethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid

ethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 146092905) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is ethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID146092905
Molecular FormulaC21H27F3N4O4
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC Nameethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1nc(NCc2ccc(CN)cc2)cc(C(C)(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.C2HF3O2/c1-5-25-18(24)17-22-15(19(2,3)4)10-16(23-17)21-12-14-8-6-13(11-20)7-9-14;3-2(4,5)1(6)7/h6-10H,5,11-12,20H2,1-4H3,(H,21,22,23);(H,6,7)
InChIKeyJFUPGOGOWJDGKZ-UHFFFAOYSA-N
XLogP3.65
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 70207197
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 70094597
methyl 4-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylpyrimidine-2-carboxylate
CID 107232375
ethyl 4-tert-butyl-6-[[2-methoxy-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidine-2-carboxylate
CID 154769694
ethyl 4-tert-butylpyrimidine-2-carboxylate
CID 71290698
N-[[4-(aminomethyl)phenyl]methyl]-6-methoxy-2-methylpyrimidin-4-amine
CID 66331237
ethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 46349816
4-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563927
methyl 4-methyl-6-(pyridin-4-ylmethylamino)pyrimidine-2-carboxylate
CID 66286224
ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112872020
ethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate
CID 166199240
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 146092905) is ethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1nc(NCc2ccc(CN)cc2)cc(C(C)(C)C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is JFUPGOGOWJDGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.C2HF3O2/c1-5-25-18(24)17-22-15(19(2,3)4)10-16(23-17)21-12-14-8-6-13(11-20)7-9-14;3-2(4,5)1(6)7/h6-10H,5,11-12,20H2,1-4H3,(H,21,22,23);(H,6,7).
What are the key properties of ethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146092905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).