5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine

C24H30ClN5O7S — CID 161122898

IUPAC5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
SMILESCOc1cccc(OC)c1-n1c(COC2CCOC2)nnc1CS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(Cl)cn1
InChIInChI=1S/C24H30ClN5O7S/c1-15(23(35-4)24-26-10-16(25)11-27-24)38(31,32)14-21-29-28-20(13-37-17-8-9-36-12-17)30(21)22-18(33-2)6-5-7-19(22)34-3/h5-7,10-11,15,17,23H,8-9,12-14H2,1-4H3/t15-,17?,23-/m0/s1
InChIKeyULELAPZHURDCHB-UQJQWXOYSA-N
MW568.05 g/mol
LogP2.72
Rot. Bonds12

About 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine

5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine (PubChem CID 161122898) has the molecular formula C24H30ClN5O7S and a molecular weight of 568.05 g/mol. Its IUPAC name is 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
PubChem CID161122898
Molecular FormulaC24H30ClN5O7S
Molecular Weight568.05 g/mol
Exact Mass567.16
IUPAC Name5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
SMILESCOc1cccc(OC)c1-n1c(COC2CCOC2)nnc1CS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(Cl)cn1
InChIInChI=1S/C24H30ClN5O7S/c1-15(23(35-4)24-26-10-16(25)11-27-24)38(31,32)14-21-29-28-20(13-37-17-8-9-36-12-17)30(21)22-18(33-2)6-5-7-19(22)34-3/h5-7,10-11,15,17,23H,8-9,12-14H2,1-4H3/t15-,17?,23-/m0/s1
InChIKeyULELAPZHURDCHB-UQJQWXOYSA-N
XLogP2.72
TPSA136.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.05
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine with MolForge

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Related Compounds

1-(5-chloropyrimidin-2-yl)-N-[5-(cyclopropyloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139507840
5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 162056110
5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 146822181
5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 161049575
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
(1R,2S)-N-[5-(azetidin-2-yloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 139507767
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139507790
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
(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol
CID 159978416
5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile
CID 160584510
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134536657
3-[5-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 162024751

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine?
The IUPAC name of 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) is 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine?
The canonical SMILES for 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine is COc1cccc(OC)c1-n1c(COC2CCOC2)nnc1CS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(Cl)cn1.
What is the InChIKey of 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine?
The InChIKey is ULELAPZHURDCHB-UQJQWXOYSA-N. The full InChI is InChI=1S/C24H30ClN5O7S/c1-15(23(35-4)24-26-10-16(25)11-27-24)38(31,32)14-21-29-28-20(13-37-17-8-9-36-12-17)30(21)22-18(33-2)6-5-7-19(22)34-3/h5-7,10-11,15,17,23H,8-9,12-14H2,1-4H3/t15-,17?,23-/m0/s1.
What are the key properties of 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine?
5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine has a molecular weight of 568.05 g/mol, XLogP of 2.72, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine is sourced from PubChem (CID 161122898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).