(2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide

C18H24N6O3S — CID 42646248

IUPAC(2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2C[C@H](O)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C18H24N6O3S/c1-9-13(11-5-6-20-15(22-11)18(2,3)4)28-16(21-9)23-17(27)24-8-10(25)7-12(24)14(19)26/h5-6,10,12,25H,7-8H2,1-4H3,(H2,19,26)(H,21,23,27)/t10-,12+/m1/s1
InChIKeyYJPWDMKBJMXGOU-PWSUYJOCSA-N
MW404.50 g/mol
LogP1.66
Rot. Bonds3

About (2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide

(2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide (PubChem CID 42646248) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is (2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide
PubChem CID42646248
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name(2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2C[C@H](O)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C18H24N6O3S/c1-9-13(11-5-6-20-15(22-11)18(2,3)4)28-16(21-9)23-17(27)24-8-10(25)7-12(24)14(19)26/h5-6,10,12,25H,7-8H2,1-4H3,(H2,19,26)(H,21,23,27)/t10-,12+/m1/s1
InChIKeyYJPWDMKBJMXGOU-PWSUYJOCSA-N
XLogP1.66
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide (CID 42646248) is (2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2C[C@H](O)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1.
What is the InChIKey of (2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The InChIKey is YJPWDMKBJMXGOU-PWSUYJOCSA-N. The full InChI is InChI=1S/C18H24N6O3S/c1-9-13(11-5-6-20-15(22-11)18(2,3)4)28-16(21-9)23-17(27)24-8-10(25)7-12(24)14(19)26/h5-6,10,12,25H,7-8H2,1-4H3,(H2,19,26)(H,21,23,27)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
(2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide has a molecular weight of 404.50 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42646248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).