2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride

C21H31Cl2N5O — CID 119837028

IUPAC2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCc1cc(N2CCN(C(=O)C(N)Cc3ccccc3)CC2)nc(C(C)C)n1.Cl.Cl
InChIInChI=1S/C21H29N5O.2ClH/c1-15(2)20-23-16(3)13-19(24-20)25-9-11-26(12-10-25)21(27)18(22)14-17-7-5-4-6-8-17;;/h4-8,13,15,18H,9-12,14,22H2,1-3H3;2*1H
InChIKeyDRDLRSLSAOHVCS-UHFFFAOYSA-N
MW440.42 g/mol
LogP2.97
Rot. Bonds5

About 2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride

2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119837028) has the molecular formula C21H31Cl2N5O and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
PubChem CID119837028
Molecular FormulaC21H31Cl2N5O
Molecular Weight440.42 g/mol
Exact Mass439.19
IUPAC Name2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCc1cc(N2CCN(C(=O)C(N)Cc3ccccc3)CC2)nc(C(C)C)n1.Cl.Cl
InChIInChI=1S/C21H29N5O.2ClH/c1-15(2)20-23-16(3)13-19(24-20)25-9-11-26(12-10-25)21(27)18(22)14-17-7-5-4-6-8-17;;/h4-8,13,15,18H,9-12,14,22H2,1-3H3;2*1H
InChIKeyDRDLRSLSAOHVCS-UHFFFAOYSA-N
XLogP2.97
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-phenylpropan-1-one
CID 120594911
N-[(2S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 31669174
(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119837058
(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride
CID 154896415
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 46656199
N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 38711405
1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 51077127
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
N-benzyl-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 34907224
(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 70759850
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119831562
2-amino-1-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119879906

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (CID 119837028) is 2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is Cc1cc(N2CCN(C(=O)C(N)Cc3ccccc3)CC2)nc(C(C)C)n1.Cl.Cl.
What is the InChIKey of 2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is DRDLRSLSAOHVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O.2ClH/c1-15(2)20-23-16(3)13-19(24-20)25-9-11-26(12-10-25)21(27)18(22)14-17-7-5-4-6-8-17;;/h4-8,13,15,18H,9-12,14,22H2,1-3H3;2*1H.
What are the key properties of 2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 440.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119837028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).