(1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

C20H30N6O5S — CID 142359408

IUPAC(1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)C2=NC=C(C)CN2C)nnc1-c1ccc(C)o1
InChIInChI=1S/C20H30N6O5S/c1-13-11-21-19(25(4)12-13)17(30-6)15(3)32(27,28)24-20-23-22-18(26(20)9-10-29-5)16-8-7-14(2)31-16/h7-8,11,15,17H,9-10,12H2,1-6H3,(H,23,24)/t15-,17-/m0/s1
InChIKeyDIHMABBJGIKIMU-RDJZCZTQSA-N
MW466.56 g/mol
LogP1.89
Rot. Bonds10

About (1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

(1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 142359408) has the molecular formula C20H30N6O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is (1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID142359408
Molecular FormulaC20H30N6O5S
Molecular Weight466.56 g/mol
Exact Mass466.20
IUPAC Name(1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)C2=NC=C(C)CN2C)nnc1-c1ccc(C)o1
InChIInChI=1S/C20H30N6O5S/c1-13-11-21-19(25(4)12-13)17(30-6)15(3)32(27,28)24-20-23-22-18(26(20)9-10-29-5)16-8-7-14(2)31-16/h7-8,11,15,17H,9-10,12H2,1-6H3,(H,23,24)/t15-,17-/m0/s1
InChIKeyDIHMABBJGIKIMU-RDJZCZTQSA-N
XLogP1.89
TPSA124.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 142359408) is (1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is COCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)C2=NC=C(C)CN2C)nnc1-c1ccc(C)o1.
What is the InChIKey of (1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is DIHMABBJGIKIMU-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H30N6O5S/c1-13-11-21-19(25(4)12-13)17(30-6)15(3)32(27,28)24-20-23-22-18(26(20)9-10-29-5)16-8-7-14(2)31-16/h7-8,11,15,17H,9-10,12H2,1-6H3,(H,23,24)/t15-,17-/m0/s1.
What are the key properties of (1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
(1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 466.56 g/mol, XLogP of 1.89, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 142359408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).