(4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone

C22H31N5O — CID 109253537

IUPAC(4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone
SMILESCN(C)CCCNc1ncc(C(=O)N2CCC(Cc3ccccc3)CC2)cn1
InChIInChI=1S/C22H31N5O/c1-26(2)12-6-11-23-22-24-16-20(17-25-22)21(28)27-13-9-19(10-14-27)15-18-7-4-3-5-8-18/h3-5,7-8,16-17,19H,6,9-15H2,1-2H3,(H,23,24,25)
InChIKeySNDRRMDPFXVCHP-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.94
Rot. Bonds8

About (4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone

(4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone (PubChem CID 109253537) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone
PubChem CID109253537
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name(4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone
SMILESCN(C)CCCNc1ncc(C(=O)N2CCC(Cc3ccccc3)CC2)cn1
InChIInChI=1S/C22H31N5O/c1-26(2)12-6-11-23-22-24-16-20(17-25-22)21(28)27-13-9-19(10-14-27)15-18-7-4-3-5-8-18/h3-5,7-8,16-17,19H,6,9-15H2,1-2H3,(H,23,24,25)
InChIKeySNDRRMDPFXVCHP-UHFFFAOYSA-N
XLogP2.94
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250651
(2-anilinopyrimidin-5-yl)-(4-benzylpiperidin-1-yl)methanone
CID 72902882
(4-benzylpiperidin-1-yl)-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]methanone
CID 109115841
(4-benzylpiperidin-1-yl)-[5-[2-(dimethylamino)ethylamino]-3-pyridinyl]methanone
CID 109229333
[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109253522
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
2-(4-benzylpiperidin-1-yl)-N-[2-(dimethylamino)ethyl]pyrimidine-5-carboxamide
CID 109252740
[2-[2-(dimethylamino)ethylamino]pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109252908
azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone
CID 109264112
[2-(dimethylamino)pyrimidin-5-yl]-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102849
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
[6-(4-benzylpiperidin-1-yl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109152629

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone (CID 109253537) is (4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone is CN(C)CCCNc1ncc(C(=O)N2CCC(Cc3ccccc3)CC2)cn1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone?
The InChIKey is SNDRRMDPFXVCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-26(2)12-6-11-23-22-24-16-20(17-25-22)21(28)27-13-9-19(10-14-27)15-18-7-4-3-5-8-18/h3-5,7-8,16-17,19H,6,9-15H2,1-2H3,(H,23,24,25).
What are the key properties of (4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone?
(4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone has a molecular weight of 381.52 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 109253537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).