4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide

C23H32N4O3 — CID 118475036

About 4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide

4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide (PubChem CID 118475036) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide
• PubChem CID: 118475036
• Molecular Formula: C23H32N4O3
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.25
• IUPAC Name: 4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide
• SMILES: COc1ccc([C@@H](C)[C@H](C)COc2nc(C)ncc2C2CCC(C(N)=O)CC2)nc1
• InChI: InChI=1S/C23H32N4O3/c1-14(15(2)21-10-9-19(29-4)11-26-21)13-30-23-20(12-25-16(3)27-23)17-5-7-18(8-6-17)22(24)28/h9-12,14-15,17-18H,5-8,13H2,1-4H3,(H2,24,28)/t14-,15+,17?,18?/m1/s1
• InChIKey: FWNCHZODNJNEOL-WWXIPJKBSA-N
• XLogP: 3.77
• TPSA: 100.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide (CID 118475036) is 4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide is COc1ccc([C@@H](C)[C@H](C)COc2nc(C)ncc2C2CCC(C(N)=O)CC2)nc1.

What is the InChIKey of 4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide?

The InChIKey is FWNCHZODNJNEOL-WWXIPJKBSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-14(15(2)21-10-9-19(29-4)11-26-21)13-30-23-20(12-25-16(3)27-23)17-5-7-18(8-6-17)22(24)28/h9-12,14-15,17-18H,5-8,13H2,1-4H3,(H2,24,28)/t14-,15+,17?,18?/m1/s1.

What are the key properties of 4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide?

4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118475036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).