1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

C29H32N6O3 — CID 139318983

About 1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 139318983) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 139318983
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: 1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: CO[C@H]1[C@@H](O)C(NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)c2ccccc2C1(C)C
• InChI: InChI=1S/C29H32N6O3/c1-17-23(19-15-30-18(2)31-16-19)34-35(20-11-7-6-8-12-20)27(17)33-28(37)32-24-21-13-9-10-14-22(21)29(3,4)26(38-5)25(24)36/h6-16,24-26,36H,1-5H3,(H2,32,33,37)/t24?,25-,26-/m0/s1
• InChIKey: YMNQUMZOKQHEJK-WIXBZOCESA-N
• XLogP: 4.48
• TPSA: 114.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 139318983) is 1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is CO[C@H]1[C@@H](O)C(NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)c2ccccc2C1(C)C.

What is the InChIKey of 1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is YMNQUMZOKQHEJK-WIXBZOCESA-N. The full InChI is InChI=1S/C29H32N6O3/c1-17-23(19-15-30-18(2)31-16-19)34-35(20-11-7-6-8-12-20)27(17)33-28(37)32-24-21-13-9-10-14-22(21)29(3,4)26(38-5)25(24)36/h6-16,24-26,36H,1-5H3,(H2,32,33,37)/t24?,25-,26-/m0/s1.

What are the key properties of 1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 512.61 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 139318983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).