4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one

C21H28N6O2 — CID 133464287

IUPAC4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCOc1ccccc1N1CCC(CNc2cc(N3CCN(C)C(=O)C3)ncn2)C1
InChIInChI=1S/C21H28N6O2/c1-25-9-10-27(14-21(25)28)20-11-19(23-15-24-20)22-12-16-7-8-26(13-16)17-5-3-4-6-18(17)29-2/h3-6,11,15-16H,7-10,12-14H2,1-2H3,(H,22,23,24)
InChIKeyYUQYCYGQMCIOPM-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.70
Rot. Bonds6

About 4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one

4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one (PubChem CID 133464287) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one
PubChem CID133464287
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCOc1ccccc1N1CCC(CNc2cc(N3CCN(C)C(=O)C3)ncn2)C1
InChIInChI=1S/C21H28N6O2/c1-25-9-10-27(14-21(25)28)20-11-19(23-15-24-20)22-12-16-7-8-26(13-16)17-5-3-4-6-18(17)29-2/h3-6,11,15-16H,7-10,12-14H2,1-2H3,(H,22,23,24)
InChIKeyYUQYCYGQMCIOPM-UHFFFAOYSA-N
XLogP1.70
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile
CID 125142212
4-[6-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464582
4-[6-(3-anilinopropylamino)pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 100648289
6-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine
CID 112863075
N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 102563230
N-[[(3S)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 99638683
4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464354
4-[6-[1-(2-fluoro-6-methoxyphenyl)ethylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464722
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
4-[6-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 127922109
4-[6-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 90453878
4-[6-[(2-hydroxy-2-methylbutyl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464327

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one (CID 133464287) is 4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one is COc1ccccc1N1CCC(CNc2cc(N3CCN(C)C(=O)C3)ncn2)C1.
What is the InChIKey of 4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The InChIKey is YUQYCYGQMCIOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-25-9-10-27(14-21(25)28)20-11-19(23-15-24-20)22-12-16-7-8-26(13-16)17-5-3-4-6-18(17)29-2/h3-6,11,15-16H,7-10,12-14H2,1-2H3,(H,22,23,24).
What are the key properties of 4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one?
4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one has a molecular weight of 396.50 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 133464287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).