5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine

C20H30ClN5O5S — CID 161314341

IUPAC5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
SMILESCCC(CC)n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1[C@@H]1COCCO1
InChIInChI=1S/C20H30ClN5O5S/c1-5-15(6-2)26-17(24-25-20(26)16-11-30-7-8-31-16)12-32(27,28)13(3)18(29-4)19-22-9-14(21)10-23-19/h9-10,13,15-16,18H,5-8,11-12H2,1-4H3/t13-,16-,18-/m0/s1
InChIKeyPKNBOEFICOQBOW-OWQGQXMQSA-N
MW488.01 g/mol
LogP2.86
Rot. Bonds10

About 5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine

5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine (PubChem CID 161314341) has the molecular formula C20H30ClN5O5S and a molecular weight of 488.01 g/mol. Its IUPAC name is 5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
PubChem CID161314341
Molecular FormulaC20H30ClN5O5S
Molecular Weight488.01 g/mol
Exact Mass487.17
IUPAC Name5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
SMILESCCC(CC)n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1[C@@H]1COCCO1
InChIInChI=1S/C20H30ClN5O5S/c1-5-15(6-2)26-17(24-25-20(26)16-11-30-7-8-31-16)12-32(27,28)13(3)18(29-4)19-22-9-14(21)10-23-19/h9-10,13,15-16,18H,5-8,11-12H2,1-4H3/t13-,16-,18-/m0/s1
InChIKeyPKNBOEFICOQBOW-OWQGQXMQSA-N
XLogP2.86
TPSA118.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
CID 160756823
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2R)-oxan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 159145758
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S)-oxan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 159145759
3-[[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-4-yl]methyl]-1,2-oxazole
CID 153267030
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 159150154
5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 160546979
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 158875067
5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine
CID 159348581
5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine;5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine
CID 159348579
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 158969591
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
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 157213123

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine?
The IUPAC name of 5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine (CID 161314341) is 5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine?
The canonical SMILES for 5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine is CCC(CC)n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1[C@@H]1COCCO1.
What is the InChIKey of 5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine?
The InChIKey is PKNBOEFICOQBOW-OWQGQXMQSA-N. The full InChI is InChI=1S/C20H30ClN5O5S/c1-5-15(6-2)26-17(24-25-20(26)16-11-30-7-8-31-16)12-32(27,28)13(3)18(29-4)19-22-9-14(21)10-23-19/h9-10,13,15-16,18H,5-8,11-12H2,1-4H3/t13-,16-,18-/m0/s1.
What are the key properties of 5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine?
5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine has a molecular weight of 488.01 g/mol, XLogP of 2.86, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1R,2S)-2-[[5-[(2R)-1,4-dioxan-2-yl]-4-pentan-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine is sourced from PubChem (CID 161314341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).