4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene

C27H41N5O3 — CID 142331306

IUPAC4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene
SMILESCCCc1ccccc1.CN(C)C1CCCN(c2cc(=O)n(CC3(O)CCN(C=O)CC3)cn2)C1
InChIInChI=1S/C18H29N5O3.C9H12/c1-20(2)15-4-3-7-22(11-15)16-10-17(25)23(13-19-16)12-18(26)5-8-21(14-24)9-6-18;1-2-6-9-7-4-3-5-8-9/h10,13-15,26H,3-9,11-12H2,1-2H3;3-5,7-8H,2,6H2,1H3
InChIKeyFNMBCMNMQAWPMR-UHFFFAOYSA-N
MW483.66 g/mol
LogP2.40
Rot. Bonds7

About 4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene

4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene (PubChem CID 142331306) has the molecular formula C27H41N5O3 and a molecular weight of 483.66 g/mol. Its IUPAC name is 4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene.

Molecular Properties

Compound Name4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene
PubChem CID142331306
Molecular FormulaC27H41N5O3
Molecular Weight483.66 g/mol
Exact Mass483.32
IUPAC Name4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene
SMILESCCCc1ccccc1.CN(C)C1CCCN(c2cc(=O)n(CC3(O)CCN(C=O)CC3)cn2)C1
InChIInChI=1S/C18H29N5O3.C9H12/c1-20(2)15-4-3-7-22(11-15)16-10-17(25)23(13-19-16)12-18(26)5-8-21(14-24)9-6-18;1-2-6-9-7-4-3-5-8-9/h10,13-15,26H,3-9,11-12H2,1-2H3;3-5,7-8H,2,6H2,1H3
InChIKeyFNMBCMNMQAWPMR-UHFFFAOYSA-N
XLogP2.40
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 134451327
6-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 167160618
6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 134451231
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one
CID 139414698
6-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 139414703
1-[5-chloro-4-(ethylaminomethyl)-2-pyridinyl]-N,N-dimethylpiperidin-3-amine
CID 114926695
4-[3-(dimethylamino)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136957980
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one
CID 134451488
1-[4-(ethylaminomethyl)-2-pyridinyl]-N,N-dimethylpyrrolidin-3-amine
CID 63169357
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 134451443
N-methyl-N-[1-(1-methyl-6-oxopyrimidin-4-yl)piperidin-3-yl]methanesulfonamide
CID 166601039
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
CID 134451237

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene?
The IUPAC name of 4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene (CID 142331306) is 4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene.
What is the SMILES notation for 4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene?
The canonical SMILES for 4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene is CCCc1ccccc1.CN(C)C1CCCN(c2cc(=O)n(CC3(O)CCN(C=O)CC3)cn2)C1.
What is the InChIKey of 4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene?
The InChIKey is FNMBCMNMQAWPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3.C9H12/c1-20(2)15-4-3-7-22(11-15)16-10-17(25)23(13-19-16)12-18(26)5-8-21(14-24)9-6-18;1-2-6-9-7-4-3-5-8-9/h10,13-15,26H,3-9,11-12H2,1-2H3;3-5,7-8H,2,6H2,1H3.
What are the key properties of 4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene?
4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene has a molecular weight of 483.66 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene is sourced from PubChem (CID 142331306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).