[1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone

C27H31N3O3 — CID 45220380

IUPAC[1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCOc1ccc(-c2ncc(CN3CCCC(C(=O)c4cccc(OC(C)C)c4)C3)cn2)cc1
InChIInChI=1S/C27H31N3O3/c1-19(2)33-25-8-4-6-22(14-25)26(31)23-7-5-13-30(18-23)17-20-15-28-27(29-16-20)21-9-11-24(32-3)12-10-21/h4,6,8-12,14-16,19,23H,5,7,13,17-18H2,1-3H3
InChIKeyVZMFWNNLNVCPFU-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.03
Rot. Bonds8

About [1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone

[1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone (PubChem CID 45220380) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is [1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
PubChem CID45220380
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name[1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCOc1ccc(-c2ncc(CN3CCCC(C(=O)c4cccc(OC(C)C)c4)C3)cn2)cc1
InChIInChI=1S/C27H31N3O3/c1-19(2)33-25-8-4-6-22(14-25)26(31)23-7-5-13-30(18-23)17-20-15-28-27(29-16-20)21-9-11-24(32-3)12-10-21/h4,6,8-12,14-16,19,23H,5,7,13,17-18H2,1-3H3
InChIKeyVZMFWNNLNVCPFU-UHFFFAOYSA-N
XLogP5.03
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 42122412
[1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45244750
(3-methoxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 45218080
[(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 26336876
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42095187
[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45195158
[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 23723344
(3-propan-2-yloxyphenyl)-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methanone
CID 45172268
methyl 4-[[3-(3-methoxybenzoyl)piperidin-1-yl]methyl]benzoate
CID 45242351
[(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 25450432
(3-propan-2-yloxyphenyl)-[1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]methanone
CID 45197086
N-cyclopropyl-2-[3-(3-propan-2-yloxybenzoyl)piperidin-1-yl]acetamide
CID 56869733

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The IUPAC name of [1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone (CID 45220380) is [1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone is COc1ccc(-c2ncc(CN3CCCC(C(=O)c4cccc(OC(C)C)c4)C3)cn2)cc1.
What is the InChIKey of [1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The InChIKey is VZMFWNNLNVCPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19(2)33-25-8-4-6-22(14-25)26(31)23-7-5-13-30(18-23)17-20-15-28-27(29-16-20)21-9-11-24(32-3)12-10-21/h4,6,8-12,14-16,19,23H,5,7,13,17-18H2,1-3H3.
What are the key properties of [1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
[1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone has a molecular weight of 445.56 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 45220380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).