(3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one

C13H13BrClN5OS — CID 159999772

IUPAC(3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
SMILES[2H]C([2H])([2H])[C@]1(c2nc(Cl)c(Nc3ncc(Br)c(C)n3)s2)CCNC1=O
InChIInChI=1S/C13H13BrClN5OS/c1-6-7(14)5-17-12(18-6)20-9-8(15)19-11(22-9)13(2)3-4-16-10(13)21/h5H,3-4H2,1-2H3,(H,16,21)(H,17,18,20)/t13-/m0/s1/i2D3
InChIKeyVXZCPHDVNBJRNM-QAEJEAKPSA-N
MW405.72 g/mol
LogP3.18
Rot. Bonds4

About (3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one

(3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one (PubChem CID 159999772) has the molecular formula C13H13BrClN5OS and a molecular weight of 405.72 g/mol. Its IUPAC name is (3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
PubChem CID159999772
Molecular FormulaC13H13BrClN5OS
Molecular Weight405.72 g/mol
Exact Mass403.99
IUPAC Name(3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
SMILES[2H]C([2H])([2H])[C@]1(c2nc(Cl)c(Nc3ncc(Br)c(C)n3)s2)CCNC1=O
InChIInChI=1S/C13H13BrClN5OS/c1-6-7(14)5-17-12(18-6)20-9-8(15)19-11(22-9)13(2)3-4-16-10(13)21/h5H,3-4H2,1-2H3,(H,16,21)(H,17,18,20)/t13-/m0/s1/i2D3
InChIKeyVXZCPHDVNBJRNM-QAEJEAKPSA-N
XLogP3.18
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.72
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one (CID 159999772) is (3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one is [2H]C([2H])([2H])[C@]1(c2nc(Cl)c(Nc3ncc(Br)c(C)n3)s2)CCNC1=O.
What is the InChIKey of (3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one?
The InChIKey is VXZCPHDVNBJRNM-QAEJEAKPSA-N. The full InChI is InChI=1S/C13H13BrClN5OS/c1-6-7(14)5-17-12(18-6)20-9-8(15)19-11(22-9)13(2)3-4-16-10(13)21/h5H,3-4H2,1-2H3,(H,16,21)(H,17,18,20)/t13-/m0/s1/i2D3.
What are the key properties of (3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one?
(3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one has a molecular weight of 405.72 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[(5-bromo-4-methylpyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one is sourced from PubChem (CID 159999772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).