[2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol

C21H20N4O2S — CID 142948252

IUPAC[2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol
SMILESOCc1cnc(-c2ccnc(Nc3ccccc3OCC3C=CC=CC3)n2)s1
InChIInChI=1S/C21H20N4O2S/c26-13-16-12-23-20(28-16)18-10-11-22-21(25-18)24-17-8-4-5-9-19(17)27-14-15-6-2-1-3-7-15/h1-6,8-12,15,26H,7,13-14H2,(H,22,24,25)
InChIKeyHGNQKZKGWWICET-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.35
Rot. Bonds7

About [2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol

[2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol (PubChem CID 142948252) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is [2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Name[2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol
PubChem CID142948252
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name[2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol
SMILESOCc1cnc(-c2ccnc(Nc3ccccc3OCC3C=CC=CC3)n2)s1
InChIInChI=1S/C21H20N4O2S/c26-13-16-12-23-20(28-16)18-10-11-22-21(25-18)24-17-8-4-5-9-19(17)27-14-15-6-2-1-3-7-15/h1-6,8-12,15,26H,7,13-14H2,(H,22,24,25)
InChIKeyHGNQKZKGWWICET-UHFFFAOYSA-N
XLogP4.35
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(2-phenylmethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol
CID 58974818
4-N-cycloheptyl-2-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112899905
2-N-(2-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886776
[3-[2-(2-methoxyanilino)pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 157192550
4-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenoxyphenyl)pyrimidin-2-amine
CID 58974655
4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine
CID 112901569
[2-(2-cyclopropylphenyl)-1,3-thiazol-5-yl]methanol
CID 79982813
4-N-(oxolan-2-ylmethyl)-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112886819
N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 157186090
N-(2-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112888309
2-N-(4-phenylpyrimidin-2-yl)benzene-1,2-diamine
CID 69180348
2-(2-ethoxyanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 109313024

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol?
The IUPAC name of [2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol (CID 142948252) is [2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for [2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol?
The canonical SMILES for [2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol is OCc1cnc(-c2ccnc(Nc3ccccc3OCC3C=CC=CC3)n2)s1.
What is the InChIKey of [2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol?
The InChIKey is HGNQKZKGWWICET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-13-16-12-23-20(28-16)18-10-11-22-21(25-18)24-17-8-4-5-9-19(17)27-14-15-6-2-1-3-7-15/h1-6,8-12,15,26H,7,13-14H2,(H,22,24,25).
What are the key properties of [2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol?
[2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol has a molecular weight of 392.48 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 142948252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).