2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one

C22H31N5O2 — CID 135933159

IUPAC2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCOc1ccccc1CN1CCN(c2nc(CN3CCCCC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C22H31N5O2/c1-29-20-8-4-3-7-18(20)16-26-11-13-27(14-12-26)22-23-19(15-21(28)24-22)17-25-9-5-2-6-10-25/h3-4,7-8,15H,2,5-6,9-14,16-17H2,1H3,(H,23,24,28)
InChIKeyDMFGTMNAEDGBAK-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.09
Rot. Bonds6

About 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one

2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135933159) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135933159
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCOc1ccccc1CN1CCN(c2nc(CN3CCCCC3)cc(=O)[nH]2)CC1
InChIInChI=1S/C22H31N5O2/c1-29-20-8-4-3-7-18(20)16-26-11-13-27(14-12-26)22-23-19(15-21(28)24-22)17-25-9-5-2-6-10-25/h3-4,7-8,15H,2,5-6,9-14,16-17H2,1H3,(H,23,24,28)
InChIKeyDMFGTMNAEDGBAK-UHFFFAOYSA-N
XLogP2.09
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 135933162
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933178
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933282
4-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136742984
2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 135465183
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
CID 112808306
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
CID 135933355
2-piperidin-1-yl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136735481
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933336
1-[(2-methoxyphenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine
CID 876499
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933203

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one (CID 135933159) is 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one is COc1ccccc1CN1CCN(c2nc(CN3CCCCC3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is DMFGTMNAEDGBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-29-20-8-4-3-7-18(20)16-26-11-13-27(14-12-26)22-23-19(15-21(28)24-22)17-25-9-5-2-6-10-25/h3-4,7-8,15H,2,5-6,9-14,16-17H2,1H3,(H,23,24,28).
What are the key properties of 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one?
2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 397.52 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135933159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).