(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride

C18H24Cl3N5O2 — CID 67540412

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCOc1cncnc1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1.Cl.Cl
InChIInChI=1S/C18H22ClN5O2.2ClH/c1-26-16-11-21-12-22-17(16)23-6-8-24(9-7-23)18(25)15(20)10-13-2-4-14(19)5-3-13;;/h2-5,11-12,15H,6-10,20H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyBQSNSFKVZJWQJC-QCUBGVIVSA-N
MW448.78 g/mol
LogP2.20
Rot. Bonds5

About (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 67540412) has the molecular formula C18H24Cl3N5O2 and a molecular weight of 448.78 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID67540412
Molecular FormulaC18H24Cl3N5O2
Molecular Weight448.78 g/mol
Exact Mass447.10
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCOc1cncnc1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1.Cl.Cl
InChIInChI=1S/C18H22ClN5O2.2ClH/c1-26-16-11-21-12-22-17(16)23-6-8-24(9-7-23)18(25)15(20)10-13-2-4-14(19)5-3-13;;/h2-5,11-12,15H,6-10,20H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyBQSNSFKVZJWQJC-QCUBGVIVSA-N
XLogP2.20
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.78
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-(4-chlorophenyl)-1-[4-(5-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 67547556
2-amino-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 59395903
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52944982
2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 67538912
2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 74371428
2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 67539034
4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
CID 143055909
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52943963
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one
CID 52944431
2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
CID 143338881
2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119826529
4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline
CID 52944380

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride (CID 67540412) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride is COc1cncnc1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1.Cl.Cl.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is BQSNSFKVZJWQJC-QCUBGVIVSA-N. The full InChI is InChI=1S/C18H22ClN5O2.2ClH/c1-26-16-11-21-12-22-17(16)23-6-8-24(9-7-23)18(25)15(20)10-13-2-4-14(19)5-3-13;;/h2-5,11-12,15H,6-10,20H2,1H3;2*1H/t15-;;/m1../s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 448.78 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 67540412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).