4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one

C31H50N6O3 — CID 25205764

IUPAC4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one
SMILESCCCCC1CN(CC2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1
InChIInChI=1S/C31H50N6O3/c1-5-6-7-27-21-35(20-25-10-18-40-19-11-25)30(39)37(27)26-8-14-36(15-9-26)31(4)12-16-34(17-13-31)29(38)28-23(2)32-22-33-24(28)3/h22,25-27H,5-21H2,1-4H3
InChIKeyWWQMRSATUNQSKQ-UHFFFAOYSA-N
MW554.78 g/mol
LogP4.28
Rot. Bonds8

About 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one

4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one (PubChem CID 25205764) has the molecular formula C31H50N6O3 and a molecular weight of 554.78 g/mol. Its IUPAC name is 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one.

Molecular Properties

Compound Name4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one
PubChem CID25205764
Molecular FormulaC31H50N6O3
Molecular Weight554.78 g/mol
Exact Mass554.39
IUPAC Name4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one
SMILESCCCCC1CN(CC2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1
InChIInChI=1S/C31H50N6O3/c1-5-6-7-27-21-35(20-25-10-18-40-19-11-25)30(39)37(27)26-8-14-36(15-9-26)31(4)12-16-34(17-13-31)29(38)28-23(2)32-22-33-24(28)3/h22,25-27H,5-21H2,1-4H3
InChIKeyWWQMRSATUNQSKQ-UHFFFAOYSA-N
XLogP4.28
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.78
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 44555481
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CID 11342841
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CID 25031953
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CID 25205601
CID 25205601
CID 46882947
CID 46882947
CID 46882948
CID 46882948
CID 46882076
CID 46882076
CID 46882078
CID 46882078
CID 46882985
CID 46882985
CID 25230769
CID 25230769
CID 25230969
CID 25230969

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one?
The IUPAC name of 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one (CID 25205764) is 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one.
What is the SMILES notation for 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one?
The canonical SMILES for 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one is CCCCC1CN(CC2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1.
What is the InChIKey of 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one?
The InChIKey is WWQMRSATUNQSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N6O3/c1-5-6-7-27-21-35(20-25-10-18-40-19-11-25)30(39)37(27)26-8-14-36(15-9-26)31(4)12-16-34(17-13-31)29(38)28-23(2)32-22-33-24(28)3/h22,25-27H,5-21H2,1-4H3.
What are the key properties of 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one?
4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one has a molecular weight of 554.78 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-ylmethyl)imidazolidin-2-one is sourced from PubChem (CID 25205764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).