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

C20H28ClN5O4S — CID 159145759

IUPAC5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S)-oxan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc([C@@H]2CCCCO2)n1C1(C)CC1
InChIInChI=1S/C20H28ClN5O4S/c1-13(17(29-3)18-22-10-14(21)11-23-18)31(27,28)12-16-24-25-19(15-6-4-5-9-30-15)26(16)20(2)7-8-20/h10-11,13,15,17H,4-9,12H2,1-3H3/t13-,15-,17-/m0/s1
InChIKeyKIQQWGIYQWOGOI-QRTARXTBSA-N
MW470.00 g/mol
LogP3.16
Rot. Bonds8

About 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

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 (PubChem CID 159145759) has the molecular formula C20H28ClN5O4S and a molecular weight of 470.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S)-oxan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
PubChem CID159145759
Molecular FormulaC20H28ClN5O4S
Molecular Weight470.00 g/mol
Exact Mass469.16
IUPAC Name5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S)-oxan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc([C@@H]2CCCCO2)n1C1(C)CC1
InChIInChI=1S/C20H28ClN5O4S/c1-13(17(29-3)18-22-10-14(21)11-23-18)31(27,28)12-16-24-25-19(15-6-4-5-9-30-15)26(16)20(2)7-8-20/h10-11,13,15,17H,4-9,12H2,1-3H3/t13-,15-,17-/m0/s1
InChIKeyKIQQWGIYQWOGOI-QRTARXTBSA-N
XLogP3.16
TPSA109.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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)-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-[(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-[[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-(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-(2,6-dimethoxyphenyl)-5-[(2R)-oxan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 158138311
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
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine
CID 159356781
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-methoxyethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 157213123
5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(1S,2S)-2-methylcyclopropyl]-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 158175286
N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(1,4-dioxan-2-yl)-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine
CID 155052342

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc([C@@H]2CCCCO2)n1C1(C)CC1.
What is the InChIKey of 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?
The InChIKey is KIQQWGIYQWOGOI-QRTARXTBSA-N. The full InChI is InChI=1S/C20H28ClN5O4S/c1-13(17(29-3)18-22-10-14(21)11-23-18)31(27,28)12-16-24-25-19(15-6-4-5-9-30-15)26(16)20(2)7-8-20/h10-11,13,15,17H,4-9,12H2,1-3H3/t13-,15-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 470.00 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159145759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).