4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide

C18H21BrClN7O — CID 143055909

IUPAC4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
SMILES[H]/N=C(\Br)c1c(N)ncnc1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H21BrClN7O/c19-15(22)14-16(23)24-10-25-17(14)26-5-7-27(8-6-26)18(28)13(21)9-11-1-3-12(20)4-2-11/h1-4,10,13,22H,5-9,21H2,(H2,23,24,25)/b22-15-/t13-/m1/s1
InChIKeyRQRUPHPLUABWDY-JZZHWFMQSA-N
MW466.77 g/mol
LogP1.65
Rot. Bonds5

About 4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide

4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide (PubChem CID 143055909) has the molecular formula C18H21BrClN7O and a molecular weight of 466.77 g/mol. Its IUPAC name is 4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide.

Molecular Properties

Compound Name4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
PubChem CID143055909
Molecular FormulaC18H21BrClN7O
Molecular Weight466.77 g/mol
Exact Mass465.07
IUPAC Name4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
SMILES[H]/N=C(\Br)c1c(N)ncnc1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H21BrClN7O/c19-15(22)14-16(23)24-10-25-17(14)26-5-7-27(8-6-26)18(28)13(21)9-11-1-3-12(20)4-2-11/h1-4,10,13,22H,5-9,21H2,(H2,23,24,25)/b22-15-/t13-/m1/s1
InChIKeyRQRUPHPLUABWDY-JZZHWFMQSA-N
XLogP1.65
TPSA125.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.77
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 67539034
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
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 67540412
2-amino-3-(4-chlorophenyl)-1-[4-(5-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 67547556
(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
4-amino-6-[4-[N-(3-aminopropyl)-4-chloroanilino]piperidin-1-yl]pyrimidine-5-carboximidoyl bromide
CID 88572123
(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-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 67538912
2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
CID 143338881
4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide
CID 143255923

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide?
The IUPAC name of 4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide (CID 143055909) is 4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide.
What is the SMILES notation for 4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide?
The canonical SMILES for 4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide is [H]/N=C(\Br)c1c(N)ncnc1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide?
The InChIKey is RQRUPHPLUABWDY-JZZHWFMQSA-N. The full InChI is InChI=1S/C18H21BrClN7O/c19-15(22)14-16(23)24-10-25-17(14)26-5-7-27(8-6-26)18(28)13(21)9-11-1-3-12(20)4-2-11/h1-4,10,13,22H,5-9,21H2,(H2,23,24,25)/b22-15-/t13-/m1/s1.
What are the key properties of 4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide?
4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide has a molecular weight of 466.77 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide is sourced from PubChem (CID 143055909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).