2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid

C26H31F3N6O6 — CID 44536062

IUPAC2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cnc(Nc2ccc(OCC(O)CN(C)C)cc2)nc1Nc1cccc(OC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N6O4.C2HF3O2/c1-25-23(32)21-13-26-24(29-22(21)27-17-6-5-7-20(12-17)33-4)28-16-8-10-19(11-9-16)34-15-18(31)14-30(2)3;3-2(4,5)1(6)7/h5-13,18,31H,14-15H2,1-4H3,(H,25,32)(H2,26,27,28,29);(H,6,7)
InChIKeyZAMIDMMQXZQRFV-UHFFFAOYSA-N
MW580.56 g/mol
LogP3.27
Rot. Bonds11

About 2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid

2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536062) has the molecular formula C26H31F3N6O6 and a molecular weight of 580.56 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44536062
Molecular FormulaC26H31F3N6O6
Molecular Weight580.56 g/mol
Exact Mass580.23
IUPAC Name2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cnc(Nc2ccc(OCC(O)CN(C)C)cc2)nc1Nc1cccc(OC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N6O4.C2HF3O2/c1-25-23(32)21-13-26-24(29-22(21)27-17-6-5-7-20(12-17)33-4)28-16-8-10-19(11-9-16)34-15-18(31)14-30(2)3;3-2(4,5)1(6)7/h5-13,18,31H,14-15H2,1-4H3,(H,25,32)(H2,26,27,28,29);(H,6,7)
InChIKeyZAMIDMMQXZQRFV-UHFFFAOYSA-N
XLogP3.27
TPSA158.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.56
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 44536062) is 2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)c1cnc(Nc2ccc(OCC(O)CN(C)C)cc2)nc1Nc1cccc(OC)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZAMIDMMQXZQRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4.C2HF3O2/c1-25-23(32)21-13-26-24(29-22(21)27-17-6-5-7-20(12-17)33-4)28-16-8-10-19(11-9-16)34-15-18(31)14-30(2)3;3-2(4,5)1(6)7/h5-13,18,31H,14-15H2,1-4H3,(H,25,32)(H2,26,27,28,29);(H,6,7).
What are the key properties of 2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid?
2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.56 g/mol, XLogP of 3.27, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).