N-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

C21H25N5O4S — CID 87365492

IUPACN-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCOc1cc(Nc2nccc(-c3cnc(NCC4CCCO4)s3)n2)cc(OC)c1OC
InChIInChI=1S/C21H25N5O4S/c1-27-16-9-13(10-17(28-2)19(16)29-3)25-20-22-7-6-15(26-20)18-12-24-21(31-18)23-11-14-5-4-8-30-14/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H,23,24)(H,22,25,26)
InChIKeyPISBCEBKTRLGKO-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.96
Rot. Bonds9

About N-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

N-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 87365492) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID87365492
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC NameN-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCOc1cc(Nc2nccc(-c3cnc(NCC4CCCO4)s3)n2)cc(OC)c1OC
InChIInChI=1S/C21H25N5O4S/c1-27-16-9-13(10-17(28-2)19(16)29-3)25-20-22-7-6-15(26-20)18-12-24-21(31-18)23-11-14-5-4-8-30-14/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H,23,24)(H,22,25,26)
InChIKeyPISBCEBKTRLGKO-UHFFFAOYSA-N
XLogP3.96
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 87365127
6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112912558
2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886769
2-N-(2,4-dimethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886782
3,4,5-trimethoxy-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981189
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886964
N-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109300819
[1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate
CID 154347326
4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]phenol
CID 135815278
3,4,5-trimethoxy-N-[5-(oxolan-2-ylmethylamino)-2-pyridinyl]benzamide
CID 113025389
2-N-(2-methoxyethyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112885846
3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65163543

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 87365492) is N-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is COc1cc(Nc2nccc(-c3cnc(NCC4CCCO4)s3)n2)cc(OC)c1OC.
What is the InChIKey of N-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is PISBCEBKTRLGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-27-16-9-13(10-17(28-2)19(16)29-3)25-20-22-7-6-15(26-20)18-12-24-21(31-18)23-11-14-5-4-8-30-14/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H,23,24)(H,22,25,26).
What are the key properties of N-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
N-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 443.53 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 87365492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).