2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine

C22H30N6O5S — CID 162032330

IUPAC2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine
SMILESCOCC(COC)n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccccn1
InChIInChI=1S/C22H30N6O5S/c1-15-10-24-21(25-11-15)20(33-5)16(2)34(29,30)14-19-26-27-22(18-8-6-7-9-23-18)28(19)17(12-31-3)13-32-4/h6-11,16-17,20H,12-14H2,1-5H3/t16-,20-/m0/s1
InChIKeyYWEQFNBYQXHZKJ-JXFKEZNVSA-N
MW490.59 g/mol
LogP1.96
Rot. Bonds12

About 2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine

2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine (PubChem CID 162032330) has the molecular formula C22H30N6O5S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine
PubChem CID162032330
Molecular FormulaC22H30N6O5S
Molecular Weight490.59 g/mol
Exact Mass490.20
IUPAC Name2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine
SMILESCOCC(COC)n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccccn1
InChIInChI=1S/C22H30N6O5S/c1-15-10-24-21(25-11-15)20(33-5)16(2)34(29,30)14-19-26-27-22(18-8-6-7-9-23-18)28(19)17(12-31-3)13-32-4/h6-11,16-17,20H,12-14H2,1-5H3/t16-,20-/m0/s1
InChIKeyYWEQFNBYQXHZKJ-JXFKEZNVSA-N
XLogP1.96
TPSA131.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-dimethoxy-5-[3-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-pyridin-2-yl-1,2,4-triazol-4-yl]pyrimidine
CID 147315770
2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid
CID 158879300
2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
CID 147427518
6-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]quinoxaline
CID 158299649
[(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol
CID 157380497
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 148982954
4-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
CID 160604740
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 157213123
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134522604
2-[(1S,2S)-2-[[4-[1-(methoxymethyl)cyclopropyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine
CID 147012877
2-[(1R,2S)-1-methoxy-2-[[5-(5-methyl-3-pyridinyl)-4-[(1S)-1-[(2R)-oxan-2-yl]propyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
CID 147708098
5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 160800134

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine?
The IUPAC name of 2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine (CID 162032330) is 2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine.
What is the SMILES notation for 2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine?
The canonical SMILES for 2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine is COCC(COC)n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccccn1.
What is the InChIKey of 2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine?
The InChIKey is YWEQFNBYQXHZKJ-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H30N6O5S/c1-15-10-24-21(25-11-15)20(33-5)16(2)34(29,30)14-19-26-27-22(18-8-6-7-9-23-18)28(19)17(12-31-3)13-32-4/h6-11,16-17,20H,12-14H2,1-5H3/t16-,20-/m0/s1.
What are the key properties of 2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine?
2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine has a molecular weight of 490.59 g/mol, XLogP of 1.96, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine is sourced from PubChem (CID 162032330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).