4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one

C22H32N6O2 — CID 155006555

IUPAC4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one
SMILESCCN(C)Cc1ccc(-n2ccc(N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1
InChIInChI=1S/C22H32N6O2/c1-5-25(4)16-17-6-8-18(9-7-17)28-11-10-19(24-21(28)30)26-12-14-27(15-13-26)20(29)22(2,3)23/h6-11H,5,12-16,23H2,1-4H3
InChIKeyHARQYESREJQKIA-UHFFFAOYSA-N
MW412.54 g/mol
LogP1.07
Rot. Bonds6

About 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one

4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one (PubChem CID 155006555) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one
PubChem CID155006555
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one
SMILESCCN(C)Cc1ccc(-n2ccc(N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1
InChIInChI=1S/C22H32N6O2/c1-5-25(4)16-17-6-8-18(9-7-17)28-11-10-19(24-21(28)30)26-12-14-27(15-13-26)20(29)22(2,3)23/h6-11H,5,12-16,23H2,1-4H3
InChIKeyHARQYESREJQKIA-UHFFFAOYSA-N
XLogP1.07
TPSA87.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide
CID 154651844
4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[1-(4-aminopiperidin-1-yl)cyclopropyl]methyl]phenyl]pyrimidin-2-one
CID 154651374
4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one
CID 155008671
1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide
CID 154650211
4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one
CID 155006458
1-[4-[(4-amino-3-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide
CID 154651035
1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide
CID 154652510
N-[1-[4-[[[(1S)-3-aminocyclopentyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155008559
N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155006552
4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-(methylamino)ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652658
4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide
CID 154651833
N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154651109

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one?
The IUPAC name of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one (CID 155006555) is 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one.
What is the SMILES notation for 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one?
The canonical SMILES for 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one is CCN(C)Cc1ccc(-n2ccc(N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1.
What is the InChIKey of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one?
The InChIKey is HARQYESREJQKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-5-25(4)16-17-6-8-18(9-7-17)28-11-10-19(24-21(28)30)26-12-14-27(15-13-26)20(29)22(2,3)23/h6-11H,5,12-16,23H2,1-4H3.
What are the key properties of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one?
4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one has a molecular weight of 412.54 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 155006555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).