N-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine

C19H18N4OS2 — CID 170574412

IUPACN-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine
SMILESc1ccc(-c2nc(-c3ccnc(NC[C@H]4SC45CCCO5)n3)cs2)cc1
InChIInChI=1S/C19H18N4OS2/c1-2-5-13(6-3-1)17-22-15(12-25-17)14-7-9-20-18(23-14)21-11-16-19(26-16)8-4-10-24-19/h1-3,5-7,9,12,16H,4,8,10-11H2,(H,20,21,23)/t16-,19?/m1/s1
InChIKeyPDDKLOCVJTVXMI-VTBWFHPJSA-N
MW382.51 g/mol
LogP4.30
Rot. Bonds5

About N-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine

N-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine (PubChem CID 170574412) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine
PubChem CID170574412
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC NameN-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine
SMILESc1ccc(-c2nc(-c3ccnc(NC[C@H]4SC45CCCO5)n3)cs2)cc1
InChIInChI=1S/C19H18N4OS2/c1-2-5-13(6-3-1)17-22-15(12-25-17)14-7-9-20-18(23-14)21-11-16-19(26-16)8-4-10-24-19/h1-3,5-7,9,12,16H,4,8,10-11H2,(H,20,21,23)/t16-,19?/m1/s1
InChIKeyPDDKLOCVJTVXMI-VTBWFHPJSA-N
XLogP4.30
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine (CID 170574412) is N-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine is c1ccc(-c2nc(-c3ccnc(NC[C@H]4SC45CCCO5)n3)cs2)cc1.
What is the InChIKey of N-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
The InChIKey is PDDKLOCVJTVXMI-VTBWFHPJSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-2-5-13(6-3-1)17-22-15(12-25-17)14-7-9-20-18(23-14)21-11-16-19(26-16)8-4-10-24-19/h1-3,5-7,9,12,16H,4,8,10-11H2,(H,20,21,23)/t16-,19?/m1/s1.
What are the key properties of N-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
N-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine has a molecular weight of 382.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-7-oxa-1-thiaspiro[2.4]heptan-2-yl]methyl]-4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 170574412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).