4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine

C22H21N5O2S — CID 46943742

IUPAC4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine
SMILESNC(COCc1ccccc1)c1csc(Nc2cc(Oc3ccccc3)ncn2)n1
InChIInChI=1S/C22H21N5O2S/c23-18(13-28-12-16-7-3-1-4-8-16)19-14-30-22(26-19)27-20-11-21(25-15-24-20)29-17-9-5-2-6-10-17/h1-11,14-15,18H,12-13,23H2,(H,24,25,26,27)
InChIKeyBECHOJXKJILSDW-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.69
Rot. Bonds9

About 4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine

4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine (PubChem CID 46943742) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine
PubChem CID46943742
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine
SMILESNC(COCc1ccccc1)c1csc(Nc2cc(Oc3ccccc3)ncn2)n1
InChIInChI=1S/C22H21N5O2S/c23-18(13-28-12-16-7-3-1-4-8-16)19-14-30-22(26-19)27-20-11-21(25-15-24-20)29-17-9-5-2-6-10-17/h1-11,14-15,18H,12-13,23H2,(H,24,25,26,27)
InChIKeyBECHOJXKJILSDW-UHFFFAOYSA-N
XLogP4.69
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine (CID 46943742) is 4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine is NC(COCc1ccccc1)c1csc(Nc2cc(Oc3ccccc3)ncn2)n1.
What is the InChIKey of 4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine?
The InChIKey is BECHOJXKJILSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c23-18(13-28-12-16-7-3-1-4-8-16)19-14-30-22(26-19)27-20-11-21(25-15-24-20)29-17-9-5-2-6-10-17/h1-11,14-15,18H,12-13,23H2,(H,24,25,26,27).
What are the key properties of 4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine?
4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine has a molecular weight of 419.51 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2-phenylmethoxyethyl)-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 46943742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).