N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide

C26H32N4O3 — CID 92637848

IUPACN-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cncnc1CC1CCN(C(=O)[C@H]2CC23CCC3)CC1
InChIInChI=1S/C26H32N4O3/c1-33-23-6-3-2-5-19(23)15-28-24(31)20-16-27-17-29-22(20)13-18-7-11-30(12-8-18)25(32)21-14-26(21)9-4-10-26/h2-3,5-6,16-18,21H,4,7-15H2,1H3,(H,28,31)/t21-/m1/s1
InChIKeyOUCRCTNCPWAZBT-OAQYLSRUSA-N
MW448.57 g/mol
LogP3.39
Rot. Bonds7

About N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide

N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide (PubChem CID 92637848) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
PubChem CID92637848
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cncnc1CC1CCN(C(=O)[C@H]2CC23CCC3)CC1
InChIInChI=1S/C26H32N4O3/c1-33-23-6-3-2-5-19(23)15-28-24(31)20-16-27-17-29-22(20)13-18-7-11-30(12-8-18)25(32)21-14-26(21)9-4-10-26/h2-3,5-6,16-18,21H,4,7-15H2,1H3,(H,28,31)/t21-/m1/s1
InChIKeyOUCRCTNCPWAZBT-OAQYLSRUSA-N
XLogP3.39
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 92637692
N-(4-fluorophenyl)-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 92637846
N-[(2-methoxyphenyl)methyl]-1-methyl-3-[[1-(pyridine-2-carbonyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92637598
N-[(2-methoxyphenyl)methyl]-1-methyl-3-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92638073
N-[(2-methoxyphenyl)methyl]-1-methyl-3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92636739
N-cyclopentyl-4-[[1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 92637770
N-[(2-methoxyphenyl)methyl]-1-methyl-3-[[1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92636604
[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-6-oxaspiro[2.5]octan-2-yl]methanone
CID 97220931
N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 110466860
(2S)-N-(2-methoxyethyl)-N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]spiro[2.3]hexane-2-carboxamide
CID 42122512
[4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone
CID 92638149
N-[(2,4-dimethoxyphenyl)methyl]-4-propylpyrimidine-5-carboxamide
CID 77094958

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide (CID 92637848) is N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide is COc1ccccc1CNC(=O)c1cncnc1CC1CCN(C(=O)[C@H]2CC23CCC3)CC1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide?
The InChIKey is OUCRCTNCPWAZBT-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-33-23-6-3-2-5-19(23)15-28-24(31)20-16-27-17-29-22(20)13-18-7-11-30(12-8-18)25(32)21-14-26(21)9-4-10-26/h2-3,5-6,16-18,21H,4,7-15H2,1H3,(H,28,31)/t21-/m1/s1.
What are the key properties of N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide?
N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 92637848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).