3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol

C22H26N4O4S — CID 76833066

IUPAC3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCC2CC2)nc(OC2CC(CO)C(O)C2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H26N4O4S/c1-11-17(21-25-14-4-2-3-5-16(14)31-21)20(26-22(24-11)23-9-12-6-7-12)30-15-8-13(10-27)18(28)19(15)29/h2-5,12-13,15,18-19,27-29H,6-10H2,1H3,(H,23,24,26)
InChIKeyPWMFQXWTDUSVDV-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.37
Rot. Bonds7

About 3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol

3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 76833066) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID76833066
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCC2CC2)nc(OC2CC(CO)C(O)C2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H26N4O4S/c1-11-17(21-25-14-4-2-3-5-16(14)31-21)20(26-22(24-11)23-9-12-6-7-12)30-15-8-13(10-27)18(28)19(15)29/h2-5,12-13,15,18-19,27-29H,6-10H2,1H3,(H,23,24,26)
InChIKeyPWMFQXWTDUSVDV-UHFFFAOYSA-N
XLogP2.37
TPSA120.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 76833066) is 3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for 3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for 3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NCC2CC2)nc(OC2CC(CO)C(O)C2O)c1-c1nc2ccccc2s1.
What is the InChIKey of 3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is PWMFQXWTDUSVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-11-17(21-25-14-4-2-3-5-16(14)31-21)20(26-22(24-11)23-9-12-6-7-12)30-15-8-13(10-27)18(28)19(15)29/h2-5,12-13,15,18-19,27-29H,6-10H2,1H3,(H,23,24,26).
What are the key properties of 3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol?
3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 442.54 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzothiazol-2-yl)-2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxy-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 76833066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).