2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine

C22H28N6O3S — CID 122491359

IUPAC2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine
SMILESCOc1ccc(-c2nc(C(C)Oc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCC1
InChIInChI=1S/C22H28N6O3S/c1-13(31-22-25-18(23)12-19(24)26-22)20-14(2)32-21(27-20)15-5-6-16(29-3)17(11-15)30-10-9-28-7-4-8-28/h5-6,11-13H,4,7-10H2,1-3H3,(H4,23,24,25,26)
InChIKeyPZCMJBVJZDSTHO-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.31
Rot. Bonds9

About 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine

2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine (PubChem CID 122491359) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine
PubChem CID122491359
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine
SMILESCOc1ccc(-c2nc(C(C)Oc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCC1
InChIInChI=1S/C22H28N6O3S/c1-13(31-22-25-18(23)12-19(24)26-22)20-14(2)32-21(27-20)15-5-6-16(29-3)17(11-15)30-10-9-28-7-4-8-28/h5-6,11-13H,4,7-10H2,1-3H3,(H4,23,24,25,26)
InChIKeyPZCMJBVJZDSTHO-UHFFFAOYSA-N
XLogP3.31
TPSA121.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?
The IUPAC name of 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine (CID 122491359) is 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine is COc1ccc(-c2nc(C(C)Oc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCC1.
What is the InChIKey of 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?
The InChIKey is PZCMJBVJZDSTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-13(31-22-25-18(23)12-19(24)26-22)20-14(2)32-21(27-20)15-5-6-16(29-3)17(11-15)30-10-9-28-7-4-8-28/h5-6,11-13H,4,7-10H2,1-3H3,(H4,23,24,25,26).
What are the key properties of 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?
2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine has a molecular weight of 456.57 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine is sourced from PubChem (CID 122491359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).