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

C20H28ClN5O6S — CID 160756823

IUPAC5-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
SMILESCOCC1(n2c(CS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)nnc2[C@@H]2COCCO2)CC1
InChIInChI=1S/C20H28ClN5O6S/c1-13(17(30-3)18-22-8-14(21)9-23-18)33(27,28)11-16-24-25-19(15-10-31-6-7-32-15)26(16)20(4-5-20)12-29-2/h8-9,13,15,17H,4-7,10-12H2,1-3H3/t13-,15-,17-/m0/s1
InChIKeyPBDDOVMTTXNMSH-QRTARXTBSA-N
MW501.99 g/mol
LogP1.64
Rot. Bonds10

About 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

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 (PubChem CID 160756823) has the molecular formula C20H28ClN5O6S and a molecular weight of 501.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID160756823
Molecular FormulaC20H28ClN5O6S
Molecular Weight501.99 g/mol
Exact Mass501.14
IUPAC Name5-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
SMILESCOCC1(n2c(CS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)nnc2[C@@H]2COCCO2)CC1
InChIInChI=1S/C20H28ClN5O6S/c1-13(17(30-3)18-22-8-14(21)9-23-18)33(27,28)11-16-24-25-19(15-10-31-6-7-32-15)26(16)20(4-5-20)12-29-2/h8-9,13,15,17H,4-7,10-12H2,1-3H3/t13-,15-,17-/m0/s1
InChIKeyPBDDOVMTTXNMSH-QRTARXTBSA-N
XLogP1.64
TPSA127.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.99
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 157213123
1-(5-chloropyrimidin-2-yl)-N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
CID 155052364
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC1(n2c(CS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)nnc2[C@@H]2COCCO2)CC1.
What is the InChIKey of 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?
The InChIKey is PBDDOVMTTXNMSH-QRTARXTBSA-N. The full InChI is InChI=1S/C20H28ClN5O6S/c1-13(17(30-3)18-22-8-14(21)9-23-18)33(27,28)11-16-24-25-19(15-10-31-6-7-32-15)26(16)20(4-5-20)12-29-2/h8-9,13,15,17H,4-7,10-12H2,1-3H3/t13-,15-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 501.99 g/mol, XLogP of 1.64, 10 rotatable bonds, 0 hydrogen bond donors, and 11 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-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine is sourced from PubChem (CID 160756823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).