N-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C18H21F3N6O3S — CID 167976414

IUPACN-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCn1cncc1CN(CCOC)c1ccnc(-c2nccs2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6OS.C2HF3O2/c1-3-21-12-17-10-13(21)11-22(7-8-23-2)14-4-5-18-15(20-14)16-19-6-9-24-16;3-2(4,5)1(6)7/h4-6,9-10,12H,3,7-8,11H2,1-2H3;(H,6,7)
InChIKeyVZGDSMPSQPITIA-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.10
Rot. Bonds8

About N-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid

N-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 167976414) has the molecular formula C18H21F3N6O3S and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID167976414
Molecular FormulaC18H21F3N6O3S
Molecular Weight458.47 g/mol
Exact Mass458.13
IUPAC NameN-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCn1cncc1CN(CCOC)c1ccnc(-c2nccs2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6OS.C2HF3O2/c1-3-21-12-17-10-13(21)11-22(7-8-23-2)14-4-5-18-15(20-14)16-19-6-9-24-16;3-2(4,5)1(6)7/h4-6,9-10,12H,3,7-8,11H2,1-2H3;(H,6,7)
InChIKeyVZGDSMPSQPITIA-UHFFFAOYSA-N
XLogP3.10
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118744308
4-[2-[2-(Trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]morpholine
CID 167202091
2-[[3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155825210
N-ethyl-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155825247
N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155830766
4-[(4-Methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155834371
4-[[7-(1,3-Thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155844349
4-[[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155848424
N,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155856008
2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155860923
2-methyl-4-[[3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155861360
2-[[8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155862180

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 167976414) is N-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid is CCn1cncc1CN(CCOC)c1ccnc(-c2nccs2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VZGDSMPSQPITIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS.C2HF3O2/c1-3-21-12-17-10-13(21)11-22(7-8-23-2)14-4-5-18-15(20-14)16-19-6-9-24-16;3-2(4,5)1(6)7/h4-6,9-10,12H,3,7-8,11H2,1-2H3;(H,6,7).
What are the key properties of N-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
N-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 458.47 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylimidazol-4-yl)methyl]-N-(2-methoxyethyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167976414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).