(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride

C19H27Cl2N5O — CID 119837058

IUPAC(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1cc(N2CCN(C(=O)c3cccc(N)c3)CC2)nc(C(C)C)n1.Cl.Cl
InChIInChI=1S/C19H25N5O.2ClH/c1-13(2)18-21-14(3)11-17(22-18)23-7-9-24(10-8-23)19(25)15-5-4-6-16(20)12-15;;/h4-6,11-13H,7-10,20H2,1-3H3;2*1H
InChIKeyRAQOVMFIYSDIIS-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.30
Rot. Bonds3

About (3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride

(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119837058) has the molecular formula C19H27Cl2N5O and a molecular weight of 412.37 g/mol. Its IUPAC name is (3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119837058
Molecular FormulaC19H27Cl2N5O
Molecular Weight412.37 g/mol
Exact Mass411.16
IUPAC Name(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1cc(N2CCN(C(=O)c3cccc(N)c3)CC2)nc(C(C)C)n1.Cl.Cl
InChIInChI=1S/C19H25N5O.2ClH/c1-13(2)18-21-14(3)11-17(22-18)23-7-9-24(10-8-23)19(25)15-5-4-6-16(20)12-15;;/h4-6,11-13H,7-10,20H2,1-3H3;2*1H
InChIKeyRAQOVMFIYSDIIS-UHFFFAOYSA-N
XLogP3.30
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(difluoromethoxy)phenyl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18289174
(4-chlorophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18287876
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 46656199
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41429722
N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 26953566
N-[2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55560064
(4-amino-2-methylpyrimidin-5-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 146090926
(2-amino-4-methylpyrimidin-5-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 146098918
N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 18120121
3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 31669952
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119686678
2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119837028

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride (CID 119837058) is (3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride is Cc1cc(N2CCN(C(=O)c3cccc(N)c3)CC2)nc(C(C)C)n1.Cl.Cl.
What is the InChIKey of (3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is RAQOVMFIYSDIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.2ClH/c1-13(2)18-21-14(3)11-17(22-18)23-7-9-24(10-8-23)19(25)15-5-4-6-16(20)12-15;;/h4-6,11-13H,7-10,20H2,1-3H3;2*1H.
What are the key properties of (3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride?
(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 412.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119837058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).