1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one

C22H30ClN7O2 — CID 141459388

IUPAC1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one
SMILESCON=Cc1c(N)ncnc1N1CCN(C(=O)C(CNC(C)C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H30ClN7O2/c1-15(2)25-12-18(16-4-6-17(23)7-5-16)22(31)30-10-8-29(9-11-30)21-19(13-28-32-3)20(24)26-14-27-21/h4-7,13-15,18,25H,8-12H2,1-3H3,(H2,24,26,27)
InChIKeyHTSXFCURKRPPLG-UHFFFAOYSA-N
MW459.98 g/mol
LogP2.12
Rot. Bonds8

About 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one

1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one (PubChem CID 141459388) has the molecular formula C22H30ClN7O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one
PubChem CID141459388
Molecular FormulaC22H30ClN7O2
Molecular Weight459.98 g/mol
Exact Mass459.21
IUPAC Name1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one
SMILESCON=Cc1c(N)ncnc1N1CCN(C(=O)C(CNC(C)C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H30ClN7O2/c1-15(2)25-12-18(16-4-6-17(23)7-5-16)22(31)30-10-8-29(9-11-30)21-19(13-28-32-3)20(24)26-14-27-21/h4-7,13-15,18,25H,8-12H2,1-3H3,(H2,24,26,27)
InChIKeyHTSXFCURKRPPLG-UHFFFAOYSA-N
XLogP2.12
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one
CID 141459405
1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride
CID 141459404
4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane
CID 143371559
(2R)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 124560021
(2R)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 124565372
2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride
CID 141459370
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 71554695
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 24786151
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 70678250
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783594
(2S)-2-(4-chlorophenyl)-1-[4-(7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 165013010
N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 58770024

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one (CID 141459388) is 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one is CON=Cc1c(N)ncnc1N1CCN(C(=O)C(CNC(C)C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one?
The InChIKey is HTSXFCURKRPPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN7O2/c1-15(2)25-12-18(16-4-6-17(23)7-5-16)22(31)30-10-8-29(9-11-30)21-19(13-28-32-3)20(24)26-14-27-21/h4-7,13-15,18,25H,8-12H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one?
1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one has a molecular weight of 459.98 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 141459388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).