[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone

C29H42N4O3 — CID 148577546

IUPAC[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
SMILESCOC1COCCC1NC1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1
InChIInChI=1S/C29H42N4O3/c1-20-24(11-8-21-6-9-22(10-7-21)29(2,3)4)30-19-31-27(20)28(34)33-15-12-23(13-16-33)32-25-14-17-36-18-26(25)35-5/h6-7,9-10,19,23,25-26,32H,8,11-18H2,1-5H3
InChIKeyMYCBGPCAGQFHGW-UHFFFAOYSA-N
MW494.68 g/mol
LogP3.87
Rot. Bonds7

About [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone

[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone (PubChem CID 148577546) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
PubChem CID148577546
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC Name[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
SMILESCOC1COCCC1NC1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1
InChIInChI=1S/C29H42N4O3/c1-20-24(11-8-21-6-9-22(10-7-21)29(2,3)4)30-19-31-27(20)28(34)33-15-12-23(13-16-33)32-25-14-17-36-18-26(25)35-5/h6-7,9-10,19,23,25-26,32H,8,11-18H2,1-5H3
InChIKeyMYCBGPCAGQFHGW-UHFFFAOYSA-N
XLogP3.87
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone (CID 148577546) is [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone is COC1COCCC1NC1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1.
What is the InChIKey of [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?
The InChIKey is MYCBGPCAGQFHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3/c1-20-24(11-8-21-6-9-22(10-7-21)29(2,3)4)30-19-31-27(20)28(34)33-15-12-23(13-16-33)32-25-14-17-36-18-26(25)35-5/h6-7,9-10,19,23,25-26,32H,8,11-18H2,1-5H3.
What are the key properties of [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?
[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone has a molecular weight of 494.68 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 148577546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).