5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride

C17H21Cl2N5O — CID 166108978

IUPAC5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride
SMILESCC1C(=O)Nc2ncnc(-c3cccc(N4CCNCC4)c3)c21.Cl.Cl
InChIInChI=1S/C17H19N5O.2ClH/c1-11-14-15(19-10-20-16(14)21-17(11)23)12-3-2-4-13(9-12)22-7-5-18-6-8-22;;/h2-4,9-11,18H,5-8H2,1H3,(H,19,20,21,23);2*1H
InChIKeyBGVUZKNPHIMKJX-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.45
Rot. Bonds2

About 5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride

5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride (PubChem CID 166108978) has the molecular formula C17H21Cl2N5O and a molecular weight of 382.30 g/mol. Its IUPAC name is 5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride
PubChem CID166108978
Molecular FormulaC17H21Cl2N5O
Molecular Weight382.30 g/mol
Exact Mass381.11
IUPAC Name5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride
SMILESCC1C(=O)Nc2ncnc(-c3cccc(N4CCNCC4)c3)c21.Cl.Cl
InChIInChI=1S/C17H19N5O.2ClH/c1-11-14-15(19-10-20-16(14)21-17(11)23)12-3-2-4-13(9-12)22-7-5-18-6-8-22;;/h2-4,9-11,18H,5-8H2,1H3,(H,19,20,21,23);2*1H
InChIKeyBGVUZKNPHIMKJX-UHFFFAOYSA-N
XLogP2.45
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride?
The IUPAC name of 5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride (CID 166108978) is 5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride is CC1C(=O)Nc2ncnc(-c3cccc(N4CCNCC4)c3)c21.Cl.Cl.
What is the InChIKey of 5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride?
The InChIKey is BGVUZKNPHIMKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O.2ClH/c1-11-14-15(19-10-20-16(14)21-17(11)23)12-3-2-4-13(9-12)22-7-5-18-6-8-22;;/h2-4,9-11,18H,5-8H2,1H3,(H,19,20,21,23);2*1H.
What are the key properties of 5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride?
5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride has a molecular weight of 382.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 166108978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).