3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

C27H33N5O3 — CID 3669028

IUPAC3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ncc(C=CC(=O)N2CCC(c3nccn3Cc3ccc(C(C)C)cc3)CC2)c(OC)n1
InChIInChI=1S/C27H33N5O3/c1-19(2)21-7-5-20(6-8-21)18-32-16-13-28-25(32)22-11-14-31(15-12-22)24(33)10-9-23-17-29-27(35-4)30-26(23)34-3/h5-10,13,16-17,19,22H,11-12,14-15,18H2,1-4H3
InChIKeyBQQKJISEWYKUSA-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.28
Rot. Bonds8

About 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 3669028) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID3669028
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ncc(C=CC(=O)N2CCC(c3nccn3Cc3ccc(C(C)C)cc3)CC2)c(OC)n1
InChIInChI=1S/C27H33N5O3/c1-19(2)21-7-5-20(6-8-21)18-32-16-13-28-25(32)22-11-14-31(15-12-22)24(33)10-9-23-17-29-27(35-4)30-26(23)34-3/h5-10,13,16-17,19,22H,11-12,14-15,18H2,1-4H3
InChIKeyBQQKJISEWYKUSA-UHFFFAOYSA-N
XLogP4.28
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3871927
3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3856480
N-[4-[[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methyl]phenyl]acetamide
CID 3763193
3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 5174018
1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one
CID 3751246
N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3802814
1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 70744906
3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid
CID 688431
(E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 90493135
(2R)-2-(methylamino)-2-phenyl-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97276167
1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 3804087
N-cyclohexyl-4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
CID 72900440

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 3669028) is 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is COc1ncc(C=CC(=O)N2CCC(c3nccn3Cc3ccc(C(C)C)cc3)CC2)c(OC)n1.
What is the InChIKey of 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BQQKJISEWYKUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-19(2)21-7-5-20(6-8-21)18-32-16-13-28-25(32)22-11-14-31(15-12-22)24(33)10-9-23-17-29-27(35-4)30-26(23)34-3/h5-10,13,16-17,19,22H,11-12,14-15,18H2,1-4H3.
What are the key properties of 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 475.59 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3669028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).