2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride

C15H23Cl2N5O — CID 154911487

IUPAC2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCCc1cc(N2CCN(C(=O)C3C=CCN3)CC2)ncn1.Cl.Cl
InChIInChI=1S/C15H21N5O.2ClH/c1-2-12-10-14(18-11-17-12)19-6-8-20(9-7-19)15(21)13-4-3-5-16-13;;/h3-4,10-11,13,16H,2,5-9H2,1H3;2*1H
InChIKeyAOHCLUBNVVPQCF-UHFFFAOYSA-N
MW360.29 g/mol
LogP1.06
Rot. Bonds3

About 2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride

2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 154911487) has the molecular formula C15H23Cl2N5O and a molecular weight of 360.29 g/mol. Its IUPAC name is 2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID154911487
Molecular FormulaC15H23Cl2N5O
Molecular Weight360.29 g/mol
Exact Mass359.13
IUPAC Name2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCCc1cc(N2CCN(C(=O)C3C=CCN3)CC2)ncn1.Cl.Cl
InChIInChI=1S/C15H21N5O.2ClH/c1-2-12-10-14(18-11-17-12)19-6-8-20(9-7-19)15(21)13-4-3-5-16-13;;/h3-4,10-11,13,16H,2,5-9H2,1H3;2*1H
InChIKeyAOHCLUBNVVPQCF-UHFFFAOYSA-N
XLogP1.06
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 125443911
1-[4-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 91785161
[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 155938932
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 154911371
2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 154910700
1-[4-[6-[2-[(2R)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 95825247
[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97443810
[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 72892433
4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine
CID 63390468
1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1,3,3-trimethylurea
CID 166603398
1-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-indazol-1-ylethanone
CID 91764065

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of 2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride (CID 154911487) is 2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for 2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for 2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride is CCc1cc(N2CCN(C(=O)C3C=CCN3)CC2)ncn1.Cl.Cl.
What is the InChIKey of 2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is AOHCLUBNVVPQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O.2ClH/c1-2-12-10-14(18-11-17-12)19-6-8-20(9-7-19)15(21)13-4-3-5-16-13;;/h3-4,10-11,13,16H,2,5-9H2,1H3;2*1H.
What are the key properties of 2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride?
2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 360.29 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 154911487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).