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

C24H32N6O4S — CID 147012877

About 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

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 (PubChem CID 147012877) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 147012877
• Molecular Formula: C24H32N6O4S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.22
• IUPAC Name: 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
• SMILES: COCC1(n2c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)nnc2-c2cccnc2)CC1
• InChI: InChI=1S/C24H32N6O4S/c1-16(2)34-21(22-26-11-17(3)12-27-22)18(4)35(31,32)14-20-28-29-23(19-7-6-10-25-13-19)30(20)24(8-9-24)15-33-5/h6-7,10-13,16,18,21H,8-9,14-15H2,1-5H3/t18-,21+/m0/s1
• InChIKey: AUFCYEORKNRVFO-GHTZIAJQSA-N
• XLogP: 3.04
• TPSA: 121.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCC1(n2c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)nnc2-c2cccnc2)CC1.

What is the InChIKey of 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?

The InChIKey is AUFCYEORKNRVFO-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-16(2)34-21(22-26-11-17(3)12-27-22)18(4)35(31,32)14-20-28-29-23(19-7-6-10-25-13-19)30(20)24(8-9-24)15-33-5/h6-7,10-13,16,18,21H,8-9,14-15H2,1-5H3/t18-,21+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 500.63 g/mol, XLogP of 3.04, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 147012877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).