4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine

C12H17ClN2O2 — CID 177012443

IUPAC4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(CO[C@H]2CCOC2)c(Cl)n1
InChIInChI=1S/C12H17ClN2O2/c1-8(2)12-14-5-9(11(13)15-12)6-17-10-3-4-16-7-10/h5,8,10H,3-4,6-7H2,1-2H3/t10-/m0/s1
InChIKeyDMOXXOXZLXIVDN-JTQLQIEISA-N
MW256.73 g/mol
LogP2.56
Rot. Bonds4

About 4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine

4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine (PubChem CID 177012443) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine
PubChem CID177012443
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(CO[C@H]2CCOC2)c(Cl)n1
InChIInChI=1S/C12H17ClN2O2/c1-8(2)12-14-5-9(11(13)15-12)6-17-10-3-4-16-7-10/h5,8,10H,3-4,6-7H2,1-2H3/t10-/m0/s1
InChIKeyDMOXXOXZLXIVDN-JTQLQIEISA-N
XLogP2.56
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-5-(oxolan-3-yloxymethyl)-2-propan-2-ylpyrimidine;ethane
CID 177012346
2,4-dichloro-5-(oxolan-3-yloxymethyl)pyridine
CID 116519481
4-chloro-5-methyl-6-(oxolan-3-yloxy)-2-propan-2-ylpyrimidine
CID 80974230
(4-chloro-2-propan-2-ylpyrimidin-5-yl)methanamine
CID 83851947
2-bromo-6-[[(3R)-oxolan-3-yl]oxymethyl]pyridine
CID 154377158
N-[[5-(oxolan-3-yloxy)-2-propan-2-ylpyrimidin-4-yl]methyl]ethanamine
CID 63558504
2,4-dichloro-5-(piperidin-4-yloxymethyl)pyrimidine
CID 71640390
5-chloro-2-(oxolan-3-yloxymethyl)aniline
CID 63557218
oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
CID 62046470
[4-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidin-2-yl]methanamine
CID 142707797
5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
CID 161122898
4,5-dichloro-2-propan-2-ylpyrimidine
CID 58333528

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine (CID 177012443) is 4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine is CC(C)c1ncc(CO[C@H]2CCOC2)c(Cl)n1.
What is the InChIKey of 4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine?
The InChIKey is DMOXXOXZLXIVDN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-8(2)12-14-5-9(11(13)15-12)6-17-10-3-4-16-7-10/h5,8,10H,3-4,6-7H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine?
4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine has a molecular weight of 256.73 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine is sourced from PubChem (CID 177012443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).