2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal

C26H49N5O — CID 155741218

IUPAC2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal
SMILESCC.CC(C)C=O.CCC1CN(C(C)C)CC(CC)N1c1ncc(CN2CCCC2)cn1
InChIInChI=1S/C20H35N5.C4H8O.C2H6/c1-5-18-14-24(16(3)4)15-19(6-2)25(18)20-21-11-17(12-22-20)13-23-9-7-8-10-23;1-4(2)3-5;1-2/h11-12,16,18-19H,5-10,13-15H2,1-4H3;3-4H,1-2H3;1-2H3
InChIKeyWSPCGOPPNWIYTN-UHFFFAOYSA-N
MW447.71 g/mol
LogP5.03
Rot. Bonds7

About 2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal

2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal (PubChem CID 155741218) has the molecular formula C26H49N5O and a molecular weight of 447.71 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal.

Molecular Properties

Compound Name2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal
PubChem CID155741218
Molecular FormulaC26H49N5O
Molecular Weight447.71 g/mol
Exact Mass447.39
IUPAC Name2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal
SMILESCC.CC(C)C=O.CCC1CN(C(C)C)CC(CC)N1c1ncc(CN2CCCC2)cn1
InChIInChI=1S/C20H35N5.C4H8O.C2H6/c1-5-18-14-24(16(3)4)15-19(6-2)25(18)20-21-11-17(12-22-20)13-23-9-7-8-10-23;1-4(2)3-5;1-2/h11-12,16,18-19H,5-10,13-15H2,1-4H3;3-4H,1-2H3;1-2H3
InChIKeyWSPCGOPPNWIYTN-UHFFFAOYSA-N
XLogP5.03
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.71
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one
CID 163401205
8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 167109879
1-[5-(pyrrolidin-1-ylmethyl)pyrimidin-2-yl]ethanone
CID 121394060
2-methoxy-5-(piperidin-1-ylmethyl)pyrimidine
CID 163258215
8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one
CID 155740257
[2-(2-ethylazepan-1-yl)pyrimidin-5-yl]methanamine
CID 104690773
3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal
CID 117334946
acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine
CID 163401569
(3R)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-ol
CID 92567647
3-chloro-5-(piperidin-1-ylmethyl)-2-propan-2-ylpyridine
CID 170589062
N-propan-2-yl-5-(thiomorpholin-4-ylmethyl)pyrimidin-2-amine
CID 77092688
4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 77080425

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal?
The IUPAC name of 2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal (CID 155741218) is 2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal.
What is the SMILES notation for 2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal?
The canonical SMILES for 2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal is CC.CC(C)C=O.CCC1CN(C(C)C)CC(CC)N1c1ncc(CN2CCCC2)cn1.
What is the InChIKey of 2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal?
The InChIKey is WSPCGOPPNWIYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5.C4H8O.C2H6/c1-5-18-14-24(16(3)4)15-19(6-2)25(18)20-21-11-17(12-22-20)13-23-9-7-8-10-23;1-4(2)3-5;1-2/h11-12,16,18-19H,5-10,13-15H2,1-4H3;3-4H,1-2H3;1-2H3.
What are the key properties of 2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal?
2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal has a molecular weight of 447.71 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal is sourced from PubChem (CID 155741218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).