5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide

C13H18ClN3OS — CID 97085857

IUPAC5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)NC[C@H]2CCCS2)n1
InChIInChI=1S/C13H18ClN3OS/c1-8(2)12-15-7-10(14)11(17-12)13(18)16-6-9-4-3-5-19-9/h7-9H,3-6H2,1-2H3,(H,16,18)/t9-/m1/s1
InChIKeyDAYWGLMOGLOFOV-SECBINFHSA-N
MW299.83 g/mol
LogP2.88
Rot. Bonds4

About 5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide

5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 97085857) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide
PubChem CID97085857
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)NC[C@H]2CCCS2)n1
InChIInChI=1S/C13H18ClN3OS/c1-8(2)12-15-7-10(14)11(17-12)13(18)16-6-9-4-3-5-19-9/h7-9H,3-6H2,1-2H3,(H,16,18)/t9-/m1/s1
InChIKeyDAYWGLMOGLOFOV-SECBINFHSA-N
XLogP2.88
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide (CID 97085857) is 5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide is CC(C)c1ncc(Cl)c(C(=O)NC[C@H]2CCCS2)n1.
What is the InChIKey of 5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is DAYWGLMOGLOFOV-SECBINFHSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-8(2)12-15-7-10(14)11(17-12)13(18)16-6-9-4-3-5-19-9/h7-9H,3-6H2,1-2H3,(H,16,18)/t9-/m1/s1.
What are the key properties of 5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide?
5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 299.83 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-propan-2-yl-N-[[(2R)-thiolan-2-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 97085857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).