2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C19H27N6O+ — CID 8975863

IUPAC2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCn1cccc1[C@@H]1CCC[NH+]1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H26N6O/c1-22-9-2-5-16(22)17-6-3-10-25(17)15-18(26)23-11-13-24(14-12-23)19-20-7-4-8-21-19/h2,4-5,7-9,17H,3,6,10-15H2,1H3/p+1/t17-/m0/s1
InChIKeyOKTOUGBYNJBUDS-KRWDZBQOSA-O
MW355.47 g/mol
LogP-0.12
Rot. Bonds4

About 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 8975863) has the molecular formula C19H27N6O+ and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID8975863
Molecular FormulaC19H27N6O+
Molecular Weight355.47 g/mol
Exact Mass355.22
IUPAC Name2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCn1cccc1[C@@H]1CCC[NH+]1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H26N6O/c1-22-9-2-5-16(22)17-6-3-10-25(17)15-18(26)23-11-13-24(14-12-23)19-20-7-4-8-21-19/h2,4-5,7-9,17H,3,6,10-15H2,1H3/p+1/t17-/m0/s1
InChIKeyOKTOUGBYNJBUDS-KRWDZBQOSA-O
XLogP-0.12
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
N-[(2-methoxyphenyl)methyl]-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8972819
2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9200850
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
2-(cyclopropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671657
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
N-cycloheptyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108950957
3-(1-methylpiperidin-3-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 72852191
3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 97189893
2-[(5-chloro-2-pyridinyl)-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 56812391
3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110854951

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 8975863) is 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cn1cccc1[C@@H]1CCC[NH+]1CC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is OKTOUGBYNJBUDS-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H26N6O/c1-22-9-2-5-16(22)17-6-3-10-25(17)15-18(26)23-11-13-24(14-12-23)19-20-7-4-8-21-19/h2,4-5,7-9,17H,3,6,10-15H2,1H3/p+1/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 355.47 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 8975863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).