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

C14H21Cl2N5O2 — CID 154910700

IUPAC2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1ccnc(N2CCN(C(=O)C3C=CCN3)CC2)n1.Cl.Cl
InChIInChI=1S/C14H19N5O2.2ClH/c1-21-12-4-6-16-14(17-12)19-9-7-18(8-10-19)13(20)11-3-2-5-15-11;;/h2-4,6,11,15H,5,7-10H2,1H3;2*1H
InChIKeyBOAGQPGASPYUQC-UHFFFAOYSA-N
MW362.26 g/mol
LogP0.51
Rot. Bonds3

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

2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 154910700) has the molecular formula C14H21Cl2N5O2 and a molecular weight of 362.26 g/mol. Its IUPAC name is 2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID154910700
Molecular FormulaC14H21Cl2N5O2
Molecular Weight362.26 g/mol
Exact Mass361.11
IUPAC Name2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1ccnc(N2CCN(C(=O)C3C=CCN3)CC2)n1.Cl.Cl
InChIInChI=1S/C14H19N5O2.2ClH/c1-21-12-4-6-16-14(17-12)19-9-7-18(8-10-19)13(20)11-3-2-5-15-11;;/h2-4,6,11,15H,5,7-10H2,1H3;2*1H
InChIKeyBOAGQPGASPYUQC-UHFFFAOYSA-N
XLogP0.51
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of 2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride (CID 154910700) is 2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for 2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for 2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride is COc1ccnc(N2CCN(C(=O)C3C=CCN3)CC2)n1.Cl.Cl.
What is the InChIKey of 2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is BOAGQPGASPYUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2.2ClH/c1-21-12-4-6-16-14(17-12)19-9-7-18(8-10-19)13(20)11-3-2-5-15-11;;/h2-4,6,11,15H,5,7-10H2,1H3;2*1H.
What are the key properties of 2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride?
2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 362.26 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydro-1H-pyrrol-2-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 154910700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).